Showing NP-Card for SNA-60-367-2 (NP0004927)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 02:19:13 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:50:33 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0004927 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | SNA-60-367-2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | SNA-60-367-2 is found in Bacillus and Bacillus sp. SNA-60-367. Based on a literature review very few articles have been published on 4-[(4-amino-1-{[4-(butan-2-yl)-22-(2-carboxyethyl)-6,9,12,21,24,27-hexahydroxy-10-[2-(C-hydroxycarbonimidoyl)ethyl]-25-(1-hydroxyethyl)-7-[(4-hydroxyphenyl)methyl]-19-methyl-3,18-dioxo-2-oxa-5,8,11,17,20,23,26-heptaazatricyclo[28.2.2.0¹³,¹⁷]Tetratriaconta-1(32),5,8,11,20,23,26,30,33-nonaen-28-yl]-C-hydroxycarbonimidoyl}butyl)-C-hydroxycarbonimidoyl]-4-[(1,3-dihydroxy-14-methylpentadecylidene)amino]butanoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0004927 (SNA-60-367-2)
Mrv1652307012117593D
214217 0 0 0 0 999 V2000
-7.2687 -0.4884 -1.5691 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2803 -1.7877 -0.8336 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8321 -1.6922 0.5931 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4438 -1.1018 0.7865 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7816 -3.1072 1.1690 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.9433 -3.8922 1.2055 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.2280 -3.8743 1.7370 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3409 -4.7351 2.7930 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.4896 -3.2301 1.5090 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.2847 -4.0362 0.4575 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.6023 -4.1151 -0.8401 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7396 -5.1064 -1.2254 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1294 -5.1539 -2.4470 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3668 -4.1569 -3.3863 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7682 -4.1743 -4.6294 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.2320 -3.1434 -3.0252 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8406 -3.1019 -1.7966 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5523 -1.8223 1.2444 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.6739 -0.9662 1.4652 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4004 -0.5552 0.4634 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.1532 -0.4486 2.7492 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.6869 -0.3559 2.7547 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.1743 -1.7480 2.5117 C 0 0 2 0 0 0 0 0 0 0 0 0
-15.6780 -1.8351 2.4632 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.2106 -3.1137 2.2445 N 0 0 0 0 0 0 0 0 0 0 0 0
-16.3277 -0.7837 2.6203 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.5742 0.7928 3.1911 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.5069 1.5499 2.6901 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3452 1.4430 3.2499 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.4636 2.5071 1.5722 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.7248 2.6697 0.7979 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.3675 2.3587 -0.6431 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.0233 1.6731 -0.5402 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.3716 2.2618 0.6252 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.0586 2.5797 0.9455 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1630 1.7091 1.2379 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4588 3.9945 1.0020 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4236 3.9475 2.0829 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9484 4.1819 -0.3365 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9494 5.0464 -0.7946 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2104 5.9733 -1.6451 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4883 5.0386 -0.3986 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1897 6.3521 0.3406 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7568 6.4484 0.7975 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5972 7.7215 1.5334 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5512 8.8020 0.9132 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4965 7.7151 2.8987 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7306 5.0899 -1.6642 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9836 4.1492 -2.3001 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4346 3.6675 -3.4269 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6751 3.4983 -1.9804 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6607 2.8076 -0.6610 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2082 2.7223 -0.1874 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2397 1.5941 -0.5469 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0466 2.8513 -3.0835 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1155 1.6850 -3.7900 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8698 1.6771 -4.8848 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5225 0.3077 -3.6528 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2544 0.1413 -2.4782 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6343 -0.2438 -2.5241 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1956 -0.4552 -3.5797 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3662 -0.3714 -1.2092 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5055 -1.1351 -0.2380 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1139 -1.3438 1.1101 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3404 -0.1056 1.9133 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9711 -0.5105 3.1739 N 0 0 2 0 0 0 0 0 0 0 0 0
3.6723 -0.8232 -1.2110 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9211 -0.2194 -1.6471 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7737 0.9279 -2.2335 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0808 -0.8362 -1.4141 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0062 -0.5534 0.3024 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8408 0.9337 0.3656 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8424 1.3209 1.7932 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0368 0.4585 2.6813 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6293 2.6217 2.1599 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4593 -1.1617 -1.3533 N 0 0 0 0 0 0 0 0 0 0 0 0
8.4406 -0.4989 -0.6739 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5529 0.4896 0.0286 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8617 -1.2171 -0.7879 C 0 0 2 0 0 0 0 0 0 0 0 0
10.4797 -1.0404 0.5919 C 0 0 2 0 0 0 0 0 0 0 0 0
10.6800 0.2835 0.8328 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4930 -2.0441 0.8783 C 0 0 1 0 0 0 0 0 0 0 0 0
12.7706 -2.1102 0.1321 C 0 0 1 0 0 0 0 0 0 0 0 0
13.6620 -0.9412 0.5325 C 0 0 2 0 0 0 0 0 0 0 0 0
14.9905 -1.0227 -0.1710 C 0 0 2 0 0 0 0 0 0 0 0 0
15.5132 -2.4156 0.0246 C 0 0 1 0 0 0 0 0 0 0 0 0
16.9248 -2.5545 -0.4665 C 0 0 1 0 0 0 0 0 0 0 0 0
17.8775 -1.8007 0.4155 C 0 0 2 0 0 0 0 0 0 0 0 0
19.2842 -1.9747 -0.1595 C 0 0 1 0 0 0 0 0 0 0 0 0
20.2842 -1.3576 0.7560 C 0 0 1 0 0 0 0 0 0 0 0 0
20.0928 0.0793 1.0946 C 0 0 2 0 0 0 0 0 0 0 0 0
20.1018 1.0266 -0.0448 C 0 0 2 0 0 0 0 0 0 0 0 0
21.3737 1.0324 -0.8318 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9081 2.4330 0.5272 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4321 -0.7926 -4.0740 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3521 -1.5202 -3.1426 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6347 -1.8621 -3.5215 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5040 -2.5528 -2.6594 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1604 -2.9507 -1.3761 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8882 -2.6118 -1.0105 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9971 -1.9113 -1.8660 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0433 -3.6199 -0.5591 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5671 -3.8200 0.6109 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1052 -4.6781 1.4765 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9346 -0.5881 -2.4490 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2325 -0.2323 -1.9052 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5841 0.2990 -0.8787 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9104 -2.6724 -1.3295 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4130 -2.0379 -0.7606 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5088 -1.0477 1.1589 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1213 -0.6208 -0.1206 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5117 -0.3510 1.6104 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7187 -1.9061 1.0935 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4626 -2.8432 2.2778 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7329 -4.8621 0.6346 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1505 -3.4014 2.4444 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3001 -3.5564 0.2938 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4761 -5.0546 0.8247 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5314 -5.8967 -0.5093 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4567 -5.9574 -2.7268 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8711 -3.7374 -4.7974 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4344 -2.3671 -3.7518 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5055 -2.3174 -1.4626 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6960 -1.3899 0.8501 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9166 -1.2310 3.5285 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.9900 -0.0100 3.7352 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.0223 0.3004 1.9346 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.8608 -2.4520 3.3106 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.7507 -2.1637 1.5485 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.1602 -3.6061 1.3357 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.6871 -3.6051 3.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0846 1.1544 4.0825 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2335 3.5330 1.9983 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5670 2.0772 1.1870 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1007 3.7264 0.7987 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1235 1.6685 -1.0426 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3583 3.2503 -1.2833 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1615 0.6050 -0.3221 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5091 1.7385 -1.4937 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2752 4.7059 1.2580 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0659 4.8924 2.4517 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9602 3.4576 2.9709 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6658 3.1830 1.8115 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4200 3.5870 -1.0987 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2927 4.1591 0.1714 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3585 7.2348 -0.3063 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8951 6.4556 1.1769 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0477 6.3834 -0.0569 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4832 5.6135 1.4814 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3031 7.7055 3.5105 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8932 6.0693 -2.1036 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0157 4.4401 -1.7225 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1141 3.5560 0.0573 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4852 2.5237 -1.0293 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0888 3.6620 0.3238 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1572 1.9074 0.5979 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7895 1.4207 0.2561 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2659 3.5517 -3.4986 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3084 0.2643 -4.4790 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1610 0.3132 -1.5634 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3843 0.7272 -0.8190 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5378 -0.5354 -0.0973 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2385 -2.1052 -0.6752 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4127 -1.9751 1.7366 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0238 -1.9663 1.0139 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3169 0.2946 2.1684 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9873 0.6291 1.4467 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4770 0.3222 3.5582 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6945 -1.2451 2.9696 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8213 -1.8332 -0.8212 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7204 -2.0513 -1.1835 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0929 -1.0828 0.5003 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9183 -0.9625 0.6260 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7473 1.1726 0.0376 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4607 1.5492 -0.2648 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5840 3.3904 1.4877 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7518 -2.0257 -1.9286 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4217 -0.6630 -1.5163 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6948 -2.2422 -1.0645 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6220 -1.3043 1.3593 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2580 0.6038 1.6524 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7451 -2.0845 1.9944 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0290 -3.0892 0.7624 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2554 -3.0768 0.4170 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5644 -2.0875 -0.9593 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8694 -0.9781 1.6374 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1772 0.0206 0.2490 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6707 -0.2614 0.2733 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8838 -0.7831 -1.2630 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3980 -2.7587 1.0699 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8601 -3.1149 -0.5977 H 0 0 0 0 0 0 0 0 0 0 0 0
17.2214 -3.6309 -0.4618 H 0 0 0 0 0 0 0 0 0 0 0 0
16.9282 -2.1248 -1.5066 H 0 0 0 0 0 0 0 0 0 0 0 0
17.8563 -2.2924 1.4313 H 0 0 0 0 0 0 0 0 0 0 0 0
17.6327 -0.7529 0.5726 H 0 0 0 0 0 0 0 0 0 0 0 0
19.4419 -3.0752 -0.1683 H 0 0 0 0 0 0 0 0 0 0 0 0
19.3343 -1.6116 -1.1925 H 0 0 0 0 0 0 0 0 0 0 0 0
20.2667 -1.9414 1.7208 H 0 0 0 0 0 0 0 0 0 0 0 0
21.3123 -1.4908 0.3236 H 0 0 0 0 0 0 0 0 0 0 0 0
20.9085 0.3454 1.8188 H 0 0 0 0 0 0 0 0 0 0 0 0
19.1376 0.1787 1.6855 H 0 0 0 0 0 0 0 0 0 0 0 0
19.2693 0.8464 -0.7617 H 0 0 0 0 0 0 0 0 0 0 0 0
22.0554 1.8552 -0.4774 H 0 0 0 0 0 0 0 0 0 0 0 0
21.1192 1.2478 -1.9251 H 0 0 0 0 0 0 0 0 0 0 0 0
21.9037 0.0650 -0.7998 H 0 0 0 0 0 0 0 0 0 0 0 0
20.8913 2.9747 0.5167 H 0 0 0 0 0 0 0 0 0 0 0 0
19.5229 2.3341 1.5647 H 0 0 0 0 0 0 0 0 0 0 0 0
19.1459 2.9672 -0.0577 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9749 -0.2433 -4.9186 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7693 -1.5434 -4.6520 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2205 -1.7119 -4.4975 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5253 -2.7528 -3.1378 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3467 -2.8222 -0.0317 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0364 -1.8180 -1.3007 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
16 17 2 0 0 0 0
9 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 2 0 0 0 0
21 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
37 38 1 0 0 0 0
37 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 2 0 0 0 0
40 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 2 0 0 0 0
45 47 1 0 0 0 0
42 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
49 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
52 54 1 0 0 0 0
51 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
56 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 2 0 0 0 0
60 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
62 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 2 0 0 0 0
68 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 2 0 0 0 0
73 75 1 0 0 0 0
70 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 2 0 0 0 0
77 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
80 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 1 0 0 0 0
87 88 1 0 0 0 0
88 89 1 0 0 0 0
89 90 1 0 0 0 0
90 91 1 0 0 0 0
91 92 1 0 0 0 0
92 93 1 0 0 0 0
92 94 1 0 0 0 0
58 95 1 0 0 0 0
95 96 1 0 0 0 0
96 97 2 0 0 0 0
97 98 1 0 0 0 0
98 99 2 0 0 0 0
99100 1 0 0 0 0
100101 2 0 0 0 0
99102 1 0 0 0 0
102103 1 0 0 0 0
103104 2 0 0 0 0
103 5 1 0 0 0 0
17 11 1 0 0 0 0
34 30 1 0 0 0 0
101 96 1 0 0 0 0
1105 1 0 0 0 0
1106 1 0 0 0 0
1107 1 0 0 0 0
2108 1 0 0 0 0
2109 1 0 0 0 0
3110 1 1 0 0 0
4111 1 0 0 0 0
4112 1 0 0 0 0
4113 1 0 0 0 0
5114 1 1 0 0 0
6115 1 0 0 0 0
9116 1 1 0 0 0
10117 1 0 0 0 0
10118 1 0 0 0 0
12119 1 0 0 0 0
13120 1 0 0 0 0
15121 1 0 0 0 0
16122 1 0 0 0 0
17123 1 0 0 0 0
18124 1 0 0 0 0
21125 1 1 0 0 0
22126 1 0 0 0 0
22127 1 0 0 0 0
23128 1 0 0 0 0
23129 1 0 0 0 0
25130 1 0 0 0 0
25131 1 0 0 0 0
27132 1 0 0 0 0
30133 1 1 0 0 0
31134 1 0 0 0 0
31135 1 0 0 0 0
32136 1 0 0 0 0
32137 1 0 0 0 0
33138 1 0 0 0 0
33139 1 0 0 0 0
37140 1 1 0 0 0
38141 1 0 0 0 0
38142 1 0 0 0 0
38143 1 0 0 0 0
39144 1 0 0 0 0
42145 1 1 0 0 0
43146 1 0 0 0 0
43147 1 0 0 0 0
44148 1 0 0 0 0
44149 1 0 0 0 0
47150 1 0 0 0 0
48151 1 0 0 0 0
51152 1 1 0 0 0
52153 1 1 0 0 0
53154 1 0 0 0 0
53155 1 0 0 0 0
53156 1 0 0 0 0
54157 1 0 0 0 0
55158 1 0 0 0 0
58159 1 6 0 0 0
59160 1 0 0 0 0
62161 1 1 0 0 0
63162 1 0 0 0 0
63163 1 0 0 0 0
64164 1 0 0 0 0
64165 1 0 0 0 0
65166 1 0 0 0 0
65167 1 0 0 0 0
66168 1 0 0 0 0
66169 1 0 0 0 0
67170 1 0 0 0 0
70171 1 1 0 0 0
71172 1 0 0 0 0
71173 1 0 0 0 0
72174 1 0 0 0 0
72175 1 0 0 0 0
75176 1 0 0 0 0
76177 1 0 0 0 0
79178 1 0 0 0 0
79179 1 0 0 0 0
80180 1 1 0 0 0
81181 1 0 0 0 0
82182 1 0 0 0 0
82183 1 0 0 0 0
83184 1 0 0 0 0
83185 1 0 0 0 0
84186 1 0 0 0 0
84187 1 0 0 0 0
85188 1 0 0 0 0
85189 1 0 0 0 0
86190 1 0 0 0 0
86191 1 0 0 0 0
87192 1 0 0 0 0
87193 1 0 0 0 0
88194 1 0 0 0 0
88195 1 0 0 0 0
89196 1 0 0 0 0
89197 1 0 0 0 0
90198 1 0 0 0 0
90199 1 0 0 0 0
91200 1 0 0 0 0
91201 1 0 0 0 0
92202 1 6 0 0 0
93203 1 0 0 0 0
93204 1 0 0 0 0
93205 1 0 0 0 0
94206 1 0 0 0 0
94207 1 0 0 0 0
94208 1 0 0 0 0
95209 1 0 0 0 0
95210 1 0 0 0 0
97211 1 0 0 0 0
98212 1 0 0 0 0
100213 1 0 0 0 0
101214 1 0 0 0 0
M END
3D MOL for NP0004927 (SNA-60-367-2)
RDKit 3D
214217 0 0 0 0 0 0 0 0999 V2000
-7.2687 -0.4884 -1.5691 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2803 -1.7877 -0.8336 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8321 -1.6922 0.5931 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4438 -1.1018 0.7865 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7816 -3.1072 1.1690 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.9433 -3.8922 1.2055 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.2280 -3.8743 1.7370 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3409 -4.7351 2.7930 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.4896 -3.2301 1.5090 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.2847 -4.0362 0.4575 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6023 -4.1151 -0.8401 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7396 -5.1064 -1.2254 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1294 -5.1539 -2.4470 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3668 -4.1569 -3.3863 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7682 -4.1743 -4.6294 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.2320 -3.1434 -3.0252 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8406 -3.1019 -1.7966 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5523 -1.8223 1.2444 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.6739 -0.9662 1.4652 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4004 -0.5552 0.4634 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.1532 -0.4486 2.7492 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.6869 -0.3559 2.7547 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.1743 -1.7480 2.5117 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.6780 -1.8351 2.4632 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.2106 -3.1137 2.2445 N 0 0 0 0 0 0 0 0 0 0 0 0
-16.3277 -0.7837 2.6203 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.5742 0.7928 3.1911 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.5069 1.5499 2.6901 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3452 1.4430 3.2499 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.4636 2.5071 1.5722 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.7248 2.6697 0.7979 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3675 2.3587 -0.6431 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0233 1.6731 -0.5402 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3716 2.2618 0.6252 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.0586 2.5797 0.9455 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1630 1.7091 1.2379 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4588 3.9945 1.0020 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4236 3.9475 2.0829 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9484 4.1819 -0.3365 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9494 5.0464 -0.7946 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2104 5.9733 -1.6451 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4883 5.0386 -0.3986 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1897 6.3521 0.3406 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7568 6.4484 0.7975 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5972 7.7215 1.5334 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5512 8.8020 0.9132 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4965 7.7151 2.8987 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7306 5.0899 -1.6642 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9836 4.1492 -2.3001 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4346 3.6675 -3.4269 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6751 3.4983 -1.9804 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6607 2.8076 -0.6610 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2082 2.7223 -0.1874 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2397 1.5941 -0.5469 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0466 2.8513 -3.0835 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1155 1.6850 -3.7900 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8698 1.6771 -4.8848 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5225 0.3077 -3.6528 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2544 0.1413 -2.4782 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6343 -0.2438 -2.5241 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1956 -0.4552 -3.5797 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3662 -0.3714 -1.2092 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5055 -1.1351 -0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1139 -1.3438 1.1101 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3404 -0.1056 1.9133 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9711 -0.5105 3.1739 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6723 -0.8232 -1.2110 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9211 -0.2194 -1.6471 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7737 0.9279 -2.2335 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0808 -0.8362 -1.4141 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0062 -0.5534 0.3024 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8408 0.9337 0.3656 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8424 1.3209 1.7932 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0368 0.4585 2.6813 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6293 2.6217 2.1599 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4593 -1.1617 -1.3533 N 0 0 0 0 0 0 0 0 0 0 0 0
8.4406 -0.4989 -0.6739 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5529 0.4896 0.0286 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8617 -1.2171 -0.7879 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4797 -1.0404 0.5919 C 0 0 2 0 0 0 0 0 0 0 0 0
10.6800 0.2835 0.8328 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4930 -2.0441 0.8783 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7706 -2.1102 0.1321 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6620 -0.9412 0.5325 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9905 -1.0227 -0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5132 -2.4156 0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9248 -2.5545 -0.4665 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8775 -1.8007 0.4155 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2842 -1.9747 -0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2842 -1.3576 0.7560 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0928 0.0793 1.0946 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1018 1.0266 -0.0448 C 0 0 2 0 0 0 0 0 0 0 0 0
21.3737 1.0324 -0.8318 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9081 2.4330 0.5272 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4321 -0.7926 -4.0740 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3521 -1.5202 -3.1426 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6347 -1.8621 -3.5215 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5040 -2.5528 -2.6594 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1604 -2.9507 -1.3761 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8882 -2.6118 -1.0105 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9971 -1.9113 -1.8660 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0433 -3.6199 -0.5591 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5671 -3.8200 0.6109 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1052 -4.6781 1.4765 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9346 -0.5881 -2.4490 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2325 -0.2323 -1.9052 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5841 0.2990 -0.8787 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9104 -2.6724 -1.3295 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4130 -2.0379 -0.7606 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5088 -1.0477 1.1589 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1213 -0.6208 -0.1206 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5117 -0.3510 1.6104 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7187 -1.9061 1.0935 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4626 -2.8432 2.2778 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7329 -4.8621 0.6346 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1505 -3.4014 2.4444 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3001 -3.5564 0.2938 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4761 -5.0546 0.8247 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5314 -5.8967 -0.5093 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4567 -5.9574 -2.7268 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8711 -3.7374 -4.7974 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4344 -2.3671 -3.7518 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5055 -2.3174 -1.4626 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6960 -1.3899 0.8501 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9166 -1.2310 3.5285 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.9900 -0.0100 3.7352 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.0223 0.3004 1.9346 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.8608 -2.4520 3.3106 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.7507 -2.1637 1.5485 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.1602 -3.6061 1.3357 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.6871 -3.6051 3.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0846 1.1544 4.0825 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2335 3.5330 1.9983 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5670 2.0772 1.1870 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1007 3.7264 0.7987 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1235 1.6685 -1.0426 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3583 3.2503 -1.2833 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1615 0.6050 -0.3221 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5091 1.7385 -1.4937 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2752 4.7059 1.2580 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0659 4.8924 2.4517 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9602 3.4576 2.9709 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6658 3.1830 1.8115 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4200 3.5870 -1.0987 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2927 4.1591 0.1714 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3585 7.2348 -0.3063 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8951 6.4556 1.1769 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0477 6.3834 -0.0569 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4832 5.6135 1.4814 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3031 7.7055 3.5105 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8932 6.0693 -2.1036 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0157 4.4401 -1.7225 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1141 3.5560 0.0573 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4852 2.5237 -1.0293 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0888 3.6620 0.3238 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1572 1.9074 0.5979 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7895 1.4207 0.2561 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2659 3.5517 -3.4986 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3084 0.2643 -4.4790 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1610 0.3132 -1.5634 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3843 0.7272 -0.8190 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5378 -0.5354 -0.0973 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2385 -2.1052 -0.6752 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4127 -1.9751 1.7366 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0238 -1.9663 1.0139 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3169 0.2946 2.1684 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9873 0.6291 1.4467 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4770 0.3222 3.5582 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6945 -1.2451 2.9696 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8213 -1.8332 -0.8212 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7204 -2.0513 -1.1835 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0929 -1.0828 0.5003 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9183 -0.9625 0.6260 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7473 1.1726 0.0376 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4607 1.5492 -0.2648 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5840 3.3904 1.4877 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7518 -2.0257 -1.9286 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4217 -0.6630 -1.5163 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6948 -2.2422 -1.0645 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6220 -1.3043 1.3593 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2580 0.6038 1.6524 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7451 -2.0845 1.9944 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0290 -3.0892 0.7624 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2554 -3.0768 0.4170 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5644 -2.0875 -0.9593 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8694 -0.9781 1.6374 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1772 0.0206 0.2490 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6707 -0.2614 0.2733 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8838 -0.7831 -1.2630 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3980 -2.7587 1.0699 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8601 -3.1149 -0.5977 H 0 0 0 0 0 0 0 0 0 0 0 0
17.2214 -3.6309 -0.4618 H 0 0 0 0 0 0 0 0 0 0 0 0
16.9282 -2.1248 -1.5066 H 0 0 0 0 0 0 0 0 0 0 0 0
17.8563 -2.2924 1.4313 H 0 0 0 0 0 0 0 0 0 0 0 0
17.6327 -0.7529 0.5726 H 0 0 0 0 0 0 0 0 0 0 0 0
19.4419 -3.0752 -0.1683 H 0 0 0 0 0 0 0 0 0 0 0 0
19.3343 -1.6116 -1.1925 H 0 0 0 0 0 0 0 0 0 0 0 0
20.2667 -1.9414 1.7208 H 0 0 0 0 0 0 0 0 0 0 0 0
21.3123 -1.4908 0.3236 H 0 0 0 0 0 0 0 0 0 0 0 0
20.9085 0.3454 1.8188 H 0 0 0 0 0 0 0 0 0 0 0 0
19.1376 0.1787 1.6855 H 0 0 0 0 0 0 0 0 0 0 0 0
19.2693 0.8464 -0.7617 H 0 0 0 0 0 0 0 0 0 0 0 0
22.0554 1.8552 -0.4774 H 0 0 0 0 0 0 0 0 0 0 0 0
21.1192 1.2478 -1.9251 H 0 0 0 0 0 0 0 0 0 0 0 0
21.9037 0.0650 -0.7998 H 0 0 0 0 0 0 0 0 0 0 0 0
20.8913 2.9747 0.5167 H 0 0 0 0 0 0 0 0 0 0 0 0
19.5229 2.3341 1.5647 H 0 0 0 0 0 0 0 0 0 0 0 0
19.1459 2.9672 -0.0577 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9749 -0.2433 -4.9186 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7693 -1.5434 -4.6520 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2205 -1.7119 -4.4975 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5253 -2.7528 -3.1378 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3467 -2.8222 -0.0317 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0364 -1.8180 -1.3007 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
3 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
7 9 1 0
9 10 1 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
14 16 1 0
16 17 2 0
9 18 1 0
18 19 1 0
19 20 2 0
19 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
24 26 2 0
21 27 1 0
27 28 1 0
28 29 2 0
28 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 2 0
35 37 1 0
37 38 1 0
37 39 1 0
39 40 1 0
40 41 2 0
40 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
45 46 2 0
45 47 1 0
42 48 1 0
48 49 1 0
49 50 2 0
49 51 1 0
51 52 1 0
52 53 1 0
52 54 1 0
51 55 1 0
55 56 1 0
56 57 2 0
56 58 1 0
58 59 1 0
59 60 1 0
60 61 2 0
60 62 1 0
62 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
62 67 1 0
67 68 1 0
68 69 2 0
68 70 1 0
70 71 1 0
71 72 1 0
72 73 1 0
73 74 2 0
73 75 1 0
70 76 1 0
76 77 1 0
77 78 2 0
77 79 1 0
79 80 1 0
80 81 1 0
80 82 1 0
82 83 1 0
83 84 1 0
84 85 1 0
85 86 1 0
86 87 1 0
87 88 1 0
88 89 1 0
89 90 1 0
90 91 1 0
91 92 1 0
92 93 1 0
92 94 1 0
58 95 1 0
95 96 1 0
96 97 2 0
97 98 1 0
98 99 2 0
99100 1 0
100101 2 0
99102 1 0
102103 1 0
103104 2 0
103 5 1 0
17 11 1 0
34 30 1 0
101 96 1 0
1105 1 0
1106 1 0
1107 1 0
2108 1 0
2109 1 0
3110 1 1
4111 1 0
4112 1 0
4113 1 0
5114 1 1
6115 1 0
9116 1 1
10117 1 0
10118 1 0
12119 1 0
13120 1 0
15121 1 0
16122 1 0
17123 1 0
18124 1 0
21125 1 1
22126 1 0
22127 1 0
23128 1 0
23129 1 0
25130 1 0
25131 1 0
27132 1 0
30133 1 1
31134 1 0
31135 1 0
32136 1 0
32137 1 0
33138 1 0
33139 1 0
37140 1 1
38141 1 0
38142 1 0
38143 1 0
39144 1 0
42145 1 1
43146 1 0
43147 1 0
44148 1 0
44149 1 0
47150 1 0
48151 1 0
51152 1 1
52153 1 1
53154 1 0
53155 1 0
53156 1 0
54157 1 0
55158 1 0
58159 1 6
59160 1 0
62161 1 1
63162 1 0
63163 1 0
64164 1 0
64165 1 0
65166 1 0
65167 1 0
66168 1 0
66169 1 0
67170 1 0
70171 1 1
71172 1 0
71173 1 0
72174 1 0
72175 1 0
75176 1 0
76177 1 0
79178 1 0
79179 1 0
80180 1 1
81181 1 0
82182 1 0
82183 1 0
83184 1 0
83185 1 0
84186 1 0
84187 1 0
85188 1 0
85189 1 0
86190 1 0
86191 1 0
87192 1 0
87193 1 0
88194 1 0
88195 1 0
89196 1 0
89197 1 0
90198 1 0
90199 1 0
91200 1 0
91201 1 0
92202 1 6
93203 1 0
93204 1 0
93205 1 0
94206 1 0
94207 1 0
94208 1 0
95209 1 0
95210 1 0
97211 1 0
98212 1 0
100213 1 0
101214 1 0
M END
3D SDF for NP0004927 (SNA-60-367-2)
Mrv1652307012117593D
214217 0 0 0 0 999 V2000
-7.2687 -0.4884 -1.5691 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2803 -1.7877 -0.8336 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8321 -1.6922 0.5931 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4438 -1.1018 0.7865 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7816 -3.1072 1.1690 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.9433 -3.8922 1.2055 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.2280 -3.8743 1.7370 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3409 -4.7351 2.7930 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.4896 -3.2301 1.5090 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.2847 -4.0362 0.4575 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.6023 -4.1151 -0.8401 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7396 -5.1064 -1.2254 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1294 -5.1539 -2.4470 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3668 -4.1569 -3.3863 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7682 -4.1743 -4.6294 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.2320 -3.1434 -3.0252 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8406 -3.1019 -1.7966 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5523 -1.8223 1.2444 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.6739 -0.9662 1.4652 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4004 -0.5552 0.4634 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.1532 -0.4486 2.7492 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.6869 -0.3559 2.7547 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.1743 -1.7480 2.5117 C 0 0 2 0 0 0 0 0 0 0 0 0
-15.6780 -1.8351 2.4632 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.2106 -3.1137 2.2445 N 0 0 0 0 0 0 0 0 0 0 0 0
-16.3277 -0.7837 2.6203 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.5742 0.7928 3.1911 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.5069 1.5499 2.6901 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3452 1.4430 3.2499 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.4636 2.5071 1.5722 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.7248 2.6697 0.7979 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.3675 2.3587 -0.6431 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.0233 1.6731 -0.5402 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.3716 2.2618 0.6252 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.0586 2.5797 0.9455 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1630 1.7091 1.2379 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4588 3.9945 1.0020 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4236 3.9475 2.0829 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9484 4.1819 -0.3365 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9494 5.0464 -0.7946 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2104 5.9733 -1.6451 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4883 5.0386 -0.3986 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1897 6.3521 0.3406 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7568 6.4484 0.7975 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5972 7.7215 1.5334 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5512 8.8020 0.9132 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4965 7.7151 2.8987 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7306 5.0899 -1.6642 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9836 4.1492 -2.3001 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4346 3.6675 -3.4269 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6751 3.4983 -1.9804 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6607 2.8076 -0.6610 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2082 2.7223 -0.1874 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2397 1.5941 -0.5469 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0466 2.8513 -3.0835 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1155 1.6850 -3.7900 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8698 1.6771 -4.8848 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5225 0.3077 -3.6528 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2544 0.1413 -2.4782 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6343 -0.2438 -2.5241 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1956 -0.4552 -3.5797 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3662 -0.3714 -1.2092 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5055 -1.1351 -0.2380 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1139 -1.3438 1.1101 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3404 -0.1056 1.9133 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9711 -0.5105 3.1739 N 0 0 2 0 0 0 0 0 0 0 0 0
3.6723 -0.8232 -1.2110 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9211 -0.2194 -1.6471 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7737 0.9279 -2.2335 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0808 -0.8362 -1.4141 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0062 -0.5534 0.3024 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8408 0.9337 0.3656 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8424 1.3209 1.7932 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0368 0.4585 2.6813 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6293 2.6217 2.1599 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4593 -1.1617 -1.3533 N 0 0 0 0 0 0 0 0 0 0 0 0
8.4406 -0.4989 -0.6739 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5529 0.4896 0.0286 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8617 -1.2171 -0.7879 C 0 0 2 0 0 0 0 0 0 0 0 0
10.4797 -1.0404 0.5919 C 0 0 2 0 0 0 0 0 0 0 0 0
10.6800 0.2835 0.8328 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4930 -2.0441 0.8783 C 0 0 1 0 0 0 0 0 0 0 0 0
12.7706 -2.1102 0.1321 C 0 0 1 0 0 0 0 0 0 0 0 0
13.6620 -0.9412 0.5325 C 0 0 2 0 0 0 0 0 0 0 0 0
14.9905 -1.0227 -0.1710 C 0 0 2 0 0 0 0 0 0 0 0 0
15.5132 -2.4156 0.0246 C 0 0 1 0 0 0 0 0 0 0 0 0
16.9248 -2.5545 -0.4665 C 0 0 1 0 0 0 0 0 0 0 0 0
17.8775 -1.8007 0.4155 C 0 0 2 0 0 0 0 0 0 0 0 0
19.2842 -1.9747 -0.1595 C 0 0 1 0 0 0 0 0 0 0 0 0
20.2842 -1.3576 0.7560 C 0 0 1 0 0 0 0 0 0 0 0 0
20.0928 0.0793 1.0946 C 0 0 2 0 0 0 0 0 0 0 0 0
20.1018 1.0266 -0.0448 C 0 0 2 0 0 0 0 0 0 0 0 0
21.3737 1.0324 -0.8318 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9081 2.4330 0.5272 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4321 -0.7926 -4.0740 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3521 -1.5202 -3.1426 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6347 -1.8621 -3.5215 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5040 -2.5528 -2.6594 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1604 -2.9507 -1.3761 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8882 -2.6118 -1.0105 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9971 -1.9113 -1.8660 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0433 -3.6199 -0.5591 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5671 -3.8200 0.6109 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1052 -4.6781 1.4765 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9346 -0.5881 -2.4490 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2325 -0.2323 -1.9052 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5841 0.2990 -0.8787 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9104 -2.6724 -1.3295 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4130 -2.0379 -0.7606 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5088 -1.0477 1.1589 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1213 -0.6208 -0.1206 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5117 -0.3510 1.6104 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7187 -1.9061 1.0935 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4626 -2.8432 2.2778 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7329 -4.8621 0.6346 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1505 -3.4014 2.4444 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3001 -3.5564 0.2938 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4761 -5.0546 0.8247 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5314 -5.8967 -0.5093 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4567 -5.9574 -2.7268 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8711 -3.7374 -4.7974 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4344 -2.3671 -3.7518 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5055 -2.3174 -1.4626 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6960 -1.3899 0.8501 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9166 -1.2310 3.5285 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.9900 -0.0100 3.7352 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.0223 0.3004 1.9346 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.8608 -2.4520 3.3106 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.7507 -2.1637 1.5485 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.1602 -3.6061 1.3357 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.6871 -3.6051 3.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0846 1.1544 4.0825 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2335 3.5330 1.9983 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5670 2.0772 1.1870 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1007 3.7264 0.7987 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1235 1.6685 -1.0426 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3583 3.2503 -1.2833 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1615 0.6050 -0.3221 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5091 1.7385 -1.4937 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2752 4.7059 1.2580 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0659 4.8924 2.4517 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9602 3.4576 2.9709 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6658 3.1830 1.8115 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4200 3.5870 -1.0987 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2927 4.1591 0.1714 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3585 7.2348 -0.3063 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8951 6.4556 1.1769 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0477 6.3834 -0.0569 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4832 5.6135 1.4814 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3031 7.7055 3.5105 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8932 6.0693 -2.1036 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0157 4.4401 -1.7225 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1141 3.5560 0.0573 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4852 2.5237 -1.0293 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0888 3.6620 0.3238 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1572 1.9074 0.5979 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7895 1.4207 0.2561 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2659 3.5517 -3.4986 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3084 0.2643 -4.4790 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1610 0.3132 -1.5634 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3843 0.7272 -0.8190 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5378 -0.5354 -0.0973 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2385 -2.1052 -0.6752 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4127 -1.9751 1.7366 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0238 -1.9663 1.0139 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3169 0.2946 2.1684 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9873 0.6291 1.4467 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4770 0.3222 3.5582 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6945 -1.2451 2.9696 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8213 -1.8332 -0.8212 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7204 -2.0513 -1.1835 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0929 -1.0828 0.5003 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9183 -0.9625 0.6260 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7473 1.1726 0.0376 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4607 1.5492 -0.2648 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5840 3.3904 1.4877 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7518 -2.0257 -1.9286 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4217 -0.6630 -1.5163 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6948 -2.2422 -1.0645 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6220 -1.3043 1.3593 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2580 0.6038 1.6524 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7451 -2.0845 1.9944 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0290 -3.0892 0.7624 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2554 -3.0768 0.4170 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5644 -2.0875 -0.9593 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8694 -0.9781 1.6374 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1772 0.0206 0.2490 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6707 -0.2614 0.2733 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8838 -0.7831 -1.2630 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3980 -2.7587 1.0699 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8601 -3.1149 -0.5977 H 0 0 0 0 0 0 0 0 0 0 0 0
17.2214 -3.6309 -0.4618 H 0 0 0 0 0 0 0 0 0 0 0 0
16.9282 -2.1248 -1.5066 H 0 0 0 0 0 0 0 0 0 0 0 0
17.8563 -2.2924 1.4313 H 0 0 0 0 0 0 0 0 0 0 0 0
17.6327 -0.7529 0.5726 H 0 0 0 0 0 0 0 0 0 0 0 0
19.4419 -3.0752 -0.1683 H 0 0 0 0 0 0 0 0 0 0 0 0
19.3343 -1.6116 -1.1925 H 0 0 0 0 0 0 0 0 0 0 0 0
20.2667 -1.9414 1.7208 H 0 0 0 0 0 0 0 0 0 0 0 0
21.3123 -1.4908 0.3236 H 0 0 0 0 0 0 0 0 0 0 0 0
20.9085 0.3454 1.8188 H 0 0 0 0 0 0 0 0 0 0 0 0
19.1376 0.1787 1.6855 H 0 0 0 0 0 0 0 0 0 0 0 0
19.2693 0.8464 -0.7617 H 0 0 0 0 0 0 0 0 0 0 0 0
22.0554 1.8552 -0.4774 H 0 0 0 0 0 0 0 0 0 0 0 0
21.1192 1.2478 -1.9251 H 0 0 0 0 0 0 0 0 0 0 0 0
21.9037 0.0650 -0.7998 H 0 0 0 0 0 0 0 0 0 0 0 0
20.8913 2.9747 0.5167 H 0 0 0 0 0 0 0 0 0 0 0 0
19.5229 2.3341 1.5647 H 0 0 0 0 0 0 0 0 0 0 0 0
19.1459 2.9672 -0.0577 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9749 -0.2433 -4.9186 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7693 -1.5434 -4.6520 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2205 -1.7119 -4.4975 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5253 -2.7528 -3.1378 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3467 -2.8222 -0.0317 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0364 -1.8180 -1.3007 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
16 17 2 0 0 0 0
9 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 2 0 0 0 0
21 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
37 38 1 0 0 0 0
37 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 2 0 0 0 0
40 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 2 0 0 0 0
45 47 1 0 0 0 0
42 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
49 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
52 54 1 0 0 0 0
51 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
56 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 2 0 0 0 0
60 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
62 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 2 0 0 0 0
68 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 2 0 0 0 0
73 75 1 0 0 0 0
70 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 2 0 0 0 0
77 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
80 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 1 0 0 0 0
87 88 1 0 0 0 0
88 89 1 0 0 0 0
89 90 1 0 0 0 0
90 91 1 0 0 0 0
91 92 1 0 0 0 0
92 93 1 0 0 0 0
92 94 1 0 0 0 0
58 95 1 0 0 0 0
95 96 1 0 0 0 0
96 97 2 0 0 0 0
97 98 1 0 0 0 0
98 99 2 0 0 0 0
99100 1 0 0 0 0
100101 2 0 0 0 0
99102 1 0 0 0 0
102103 1 0 0 0 0
103104 2 0 0 0 0
103 5 1 0 0 0 0
17 11 1 0 0 0 0
34 30 1 0 0 0 0
101 96 1 0 0 0 0
1105 1 0 0 0 0
1106 1 0 0 0 0
1107 1 0 0 0 0
2108 1 0 0 0 0
2109 1 0 0 0 0
3110 1 1 0 0 0
4111 1 0 0 0 0
4112 1 0 0 0 0
4113 1 0 0 0 0
5114 1 1 0 0 0
6115 1 0 0 0 0
9116 1 1 0 0 0
10117 1 0 0 0 0
10118 1 0 0 0 0
12119 1 0 0 0 0
13120 1 0 0 0 0
15121 1 0 0 0 0
16122 1 0 0 0 0
17123 1 0 0 0 0
18124 1 0 0 0 0
21125 1 1 0 0 0
22126 1 0 0 0 0
22127 1 0 0 0 0
23128 1 0 0 0 0
23129 1 0 0 0 0
25130 1 0 0 0 0
25131 1 0 0 0 0
27132 1 0 0 0 0
30133 1 1 0 0 0
31134 1 0 0 0 0
31135 1 0 0 0 0
32136 1 0 0 0 0
32137 1 0 0 0 0
33138 1 0 0 0 0
33139 1 0 0 0 0
37140 1 1 0 0 0
38141 1 0 0 0 0
38142 1 0 0 0 0
38143 1 0 0 0 0
39144 1 0 0 0 0
42145 1 1 0 0 0
43146 1 0 0 0 0
43147 1 0 0 0 0
44148 1 0 0 0 0
44149 1 0 0 0 0
47150 1 0 0 0 0
48151 1 0 0 0 0
51152 1 1 0 0 0
52153 1 1 0 0 0
53154 1 0 0 0 0
53155 1 0 0 0 0
53156 1 0 0 0 0
54157 1 0 0 0 0
55158 1 0 0 0 0
58159 1 6 0 0 0
59160 1 0 0 0 0
62161 1 1 0 0 0
63162 1 0 0 0 0
63163 1 0 0 0 0
64164 1 0 0 0 0
64165 1 0 0 0 0
65166 1 0 0 0 0
65167 1 0 0 0 0
66168 1 0 0 0 0
66169 1 0 0 0 0
67170 1 0 0 0 0
70171 1 1 0 0 0
71172 1 0 0 0 0
71173 1 0 0 0 0
72174 1 0 0 0 0
72175 1 0 0 0 0
75176 1 0 0 0 0
76177 1 0 0 0 0
79178 1 0 0 0 0
79179 1 0 0 0 0
80180 1 1 0 0 0
81181 1 0 0 0 0
82182 1 0 0 0 0
82183 1 0 0 0 0
83184 1 0 0 0 0
83185 1 0 0 0 0
84186 1 0 0 0 0
84187 1 0 0 0 0
85188 1 0 0 0 0
85189 1 0 0 0 0
86190 1 0 0 0 0
86191 1 0 0 0 0
87192 1 0 0 0 0
87193 1 0 0 0 0
88194 1 0 0 0 0
88195 1 0 0 0 0
89196 1 0 0 0 0
89197 1 0 0 0 0
90198 1 0 0 0 0
90199 1 0 0 0 0
91200 1 0 0 0 0
91201 1 0 0 0 0
92202 1 6 0 0 0
93203 1 0 0 0 0
93204 1 0 0 0 0
93205 1 0 0 0 0
94206 1 0 0 0 0
94207 1 0 0 0 0
94208 1 0 0 0 0
95209 1 0 0 0 0
95210 1 0 0 0 0
97211 1 0 0 0 0
98212 1 0 0 0 0
100213 1 0 0 0 0
101214 1 0 0 0 0
M END
> <DATABASE_ID>
NP0004927
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]1([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N2C([H])([H])C([H])([H])C([H])([H])[C@@]2([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)OC2=C([H])C([H])=C(C([H])=C2[H])C1([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)O[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C72H110N12O20/c1-7-42(4)61-72(103)104-49-28-24-46(25-29-49)39-55(80-64(95)50(20-16-36-73)77-65(96)51(31-34-59(90)91)76-58(89)40-48(87)19-15-13-11-9-8-10-12-14-18-41(2)3)68(99)83-62(44(6)85)70(101)79-53(32-35-60(92)93)63(94)75-43(5)71(102)84-37-17-21-56(84)69(100)78-52(30-33-57(74)88)66(97)81-54(67(98)82-61)38-45-22-26-47(86)27-23-45/h22-29,41-44,48,50-56,61-62,85-87H,7-21,30-40,73H2,1-6H3,(H2,74,88)(H,75,94)(H,76,89)(H,77,96)(H,78,100)(H,79,101)(H,80,95)(H,81,97)(H,82,98)(H,83,99)(H,90,91)(H,92,93)/t42-,43+,44-,48+,50+,51-,52-,53-,54-,55-,56-,61+,62+/m0/s1
> <INCHI_KEY>
FTJPYILLHHIIOP-UHFFFAOYSA-N
> <FORMULA>
C72H110N12O20
> <MOLECULAR_WEIGHT>
1463.736
> <EXACT_MASS>
1462.79593399
> <JCHEM_ACCEPTOR_COUNT>
20
> <JCHEM_ATOM_COUNT>
214
> <JCHEM_AVERAGE_POLARIZABILITY>
157.62019992851253
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
16
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(4S)-4-{[(1R)-4-amino-1-{[(4R,7S,10S,13S,19R,22S,25R,28S)-4-[(2S)-butan-2-yl]-10-(2-carbamoylethyl)-22-(2-carboxyethyl)-25-[(1S)-1-hydroxyethyl]-7-[(4-hydroxyphenyl)methyl]-19-methyl-3,6,9,12,18,21,24,27-octaoxo-2-oxa-5,8,11,17,20,23,26-heptaazatricyclo[28.2.2.0^{13,17}]tetratriaconta-1(32),30,33-trien-28-yl]carbamoyl}butyl]carbamoyl}-4-[(3R)-3-hydroxy-14-methylpentadecanamido]butanoic acid
> <ALOGPS_LOGP>
-0.62
> <JCHEM_LOGP>
-1.7188942035906873
> <ALOGPS_LOGS>
-5.01
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
4.007509141240074
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.396737550101868
> <JCHEM_PKA_STRONGEST_BASIC>
9.846892904831611
> <JCHEM_POLAR_SURFACE_AREA>
512.91
> <JCHEM_REFRACTIVITY>
375.3811000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
35
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.43e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(4S)-4-{[(1R)-4-amino-1-{[(4R,7S,10S,13S,19R,22S,25R,28S)-4-[(2S)-butan-2-yl]-10-(2-carbamoylethyl)-22-(2-carboxyethyl)-25-[(1S)-1-hydroxyethyl]-7-[(4-hydroxyphenyl)methyl]-19-methyl-3,6,9,12,18,21,24,27-octaoxo-2-oxa-5,8,11,17,20,23,26-heptaazatricyclo[28.2.2.0^{13,17}]tetratriaconta-1(32),30,33-trien-28-yl]carbamoyl}butyl]carbamoyl}-4-[(3R)-3-hydroxy-14-methylpentadecanamido]butanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0004927 (SNA-60-367-2)
RDKit 3D
214217 0 0 0 0 0 0 0 0999 V2000
-7.2687 -0.4884 -1.5691 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2803 -1.7877 -0.8336 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8321 -1.6922 0.5931 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4438 -1.1018 0.7865 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7816 -3.1072 1.1690 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.9433 -3.8922 1.2055 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.2280 -3.8743 1.7370 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3409 -4.7351 2.7930 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.4896 -3.2301 1.5090 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.2847 -4.0362 0.4575 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6023 -4.1151 -0.8401 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7396 -5.1064 -1.2254 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1294 -5.1539 -2.4470 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3668 -4.1569 -3.3863 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7682 -4.1743 -4.6294 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.2320 -3.1434 -3.0252 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8406 -3.1019 -1.7966 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5523 -1.8223 1.2444 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.6739 -0.9662 1.4652 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4004 -0.5552 0.4634 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.1532 -0.4486 2.7492 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.6869 -0.3559 2.7547 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.1743 -1.7480 2.5117 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.6780 -1.8351 2.4632 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.2106 -3.1137 2.2445 N 0 0 0 0 0 0 0 0 0 0 0 0
-16.3277 -0.7837 2.6203 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.5742 0.7928 3.1911 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.5069 1.5499 2.6901 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3452 1.4430 3.2499 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.4636 2.5071 1.5722 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.7248 2.6697 0.7979 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3675 2.3587 -0.6431 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0233 1.6731 -0.5402 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3716 2.2618 0.6252 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.0586 2.5797 0.9455 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1630 1.7091 1.2379 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4588 3.9945 1.0020 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4236 3.9475 2.0829 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9484 4.1819 -0.3365 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9494 5.0464 -0.7946 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2104 5.9733 -1.6451 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4883 5.0386 -0.3986 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1897 6.3521 0.3406 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7568 6.4484 0.7975 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5972 7.7215 1.5334 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5512 8.8020 0.9132 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4965 7.7151 2.8987 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7306 5.0899 -1.6642 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9836 4.1492 -2.3001 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4346 3.6675 -3.4269 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6751 3.4983 -1.9804 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6607 2.8076 -0.6610 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2082 2.7223 -0.1874 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2397 1.5941 -0.5469 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0466 2.8513 -3.0835 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1155 1.6850 -3.7900 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8698 1.6771 -4.8848 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5225 0.3077 -3.6528 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2544 0.1413 -2.4782 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6343 -0.2438 -2.5241 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1956 -0.4552 -3.5797 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3662 -0.3714 -1.2092 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5055 -1.1351 -0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1139 -1.3438 1.1101 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3404 -0.1056 1.9133 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9711 -0.5105 3.1739 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6723 -0.8232 -1.2110 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9211 -0.2194 -1.6471 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7737 0.9279 -2.2335 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0808 -0.8362 -1.4141 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0062 -0.5534 0.3024 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8408 0.9337 0.3656 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8424 1.3209 1.7932 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0368 0.4585 2.6813 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6293 2.6217 2.1599 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4593 -1.1617 -1.3533 N 0 0 0 0 0 0 0 0 0 0 0 0
8.4406 -0.4989 -0.6739 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5529 0.4896 0.0286 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8617 -1.2171 -0.7879 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4797 -1.0404 0.5919 C 0 0 2 0 0 0 0 0 0 0 0 0
10.6800 0.2835 0.8328 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4930 -2.0441 0.8783 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7706 -2.1102 0.1321 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6620 -0.9412 0.5325 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9905 -1.0227 -0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5132 -2.4156 0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9248 -2.5545 -0.4665 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8775 -1.8007 0.4155 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2842 -1.9747 -0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2842 -1.3576 0.7560 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0928 0.0793 1.0946 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1018 1.0266 -0.0448 C 0 0 2 0 0 0 0 0 0 0 0 0
21.3737 1.0324 -0.8318 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9081 2.4330 0.5272 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4321 -0.7926 -4.0740 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3521 -1.5202 -3.1426 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6347 -1.8621 -3.5215 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5040 -2.5528 -2.6594 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1604 -2.9507 -1.3761 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8882 -2.6118 -1.0105 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9971 -1.9113 -1.8660 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0433 -3.6199 -0.5591 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5671 -3.8200 0.6109 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1052 -4.6781 1.4765 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9346 -0.5881 -2.4490 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2325 -0.2323 -1.9052 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5841 0.2990 -0.8787 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9104 -2.6724 -1.3295 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4130 -2.0379 -0.7606 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5088 -1.0477 1.1589 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1213 -0.6208 -0.1206 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5117 -0.3510 1.6104 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7187 -1.9061 1.0935 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4626 -2.8432 2.2778 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7329 -4.8621 0.6346 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1505 -3.4014 2.4444 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3001 -3.5564 0.2938 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4761 -5.0546 0.8247 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5314 -5.8967 -0.5093 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4567 -5.9574 -2.7268 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8711 -3.7374 -4.7974 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4344 -2.3671 -3.7518 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5055 -2.3174 -1.4626 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6960 -1.3899 0.8501 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9166 -1.2310 3.5285 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.9900 -0.0100 3.7352 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.0223 0.3004 1.9346 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.8608 -2.4520 3.3106 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.7507 -2.1637 1.5485 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.1602 -3.6061 1.3357 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.6871 -3.6051 3.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0846 1.1544 4.0825 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2335 3.5330 1.9983 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5670 2.0772 1.1870 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1007 3.7264 0.7987 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1235 1.6685 -1.0426 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3583 3.2503 -1.2833 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1615 0.6050 -0.3221 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5091 1.7385 -1.4937 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2752 4.7059 1.2580 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0659 4.8924 2.4517 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9602 3.4576 2.9709 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6658 3.1830 1.8115 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4200 3.5870 -1.0987 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2927 4.1591 0.1714 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3585 7.2348 -0.3063 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8951 6.4556 1.1769 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0477 6.3834 -0.0569 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4832 5.6135 1.4814 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3031 7.7055 3.5105 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8932 6.0693 -2.1036 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0157 4.4401 -1.7225 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1141 3.5560 0.0573 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4852 2.5237 -1.0293 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0888 3.6620 0.3238 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1572 1.9074 0.5979 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7895 1.4207 0.2561 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2659 3.5517 -3.4986 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3084 0.2643 -4.4790 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1610 0.3132 -1.5634 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3843 0.7272 -0.8190 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5378 -0.5354 -0.0973 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2385 -2.1052 -0.6752 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4127 -1.9751 1.7366 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0238 -1.9663 1.0139 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3169 0.2946 2.1684 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9873 0.6291 1.4467 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4770 0.3222 3.5582 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6945 -1.2451 2.9696 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8213 -1.8332 -0.8212 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7204 -2.0513 -1.1835 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0929 -1.0828 0.5003 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9183 -0.9625 0.6260 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7473 1.1726 0.0376 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4607 1.5492 -0.2648 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5840 3.3904 1.4877 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7518 -2.0257 -1.9286 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4217 -0.6630 -1.5163 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6948 -2.2422 -1.0645 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6220 -1.3043 1.3593 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2580 0.6038 1.6524 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7451 -2.0845 1.9944 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0290 -3.0892 0.7624 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2554 -3.0768 0.4170 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5644 -2.0875 -0.9593 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8694 -0.9781 1.6374 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1772 0.0206 0.2490 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6707 -0.2614 0.2733 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8838 -0.7831 -1.2630 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3980 -2.7587 1.0699 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8601 -3.1149 -0.5977 H 0 0 0 0 0 0 0 0 0 0 0 0
17.2214 -3.6309 -0.4618 H 0 0 0 0 0 0 0 0 0 0 0 0
16.9282 -2.1248 -1.5066 H 0 0 0 0 0 0 0 0 0 0 0 0
17.8563 -2.2924 1.4313 H 0 0 0 0 0 0 0 0 0 0 0 0
17.6327 -0.7529 0.5726 H 0 0 0 0 0 0 0 0 0 0 0 0
19.4419 -3.0752 -0.1683 H 0 0 0 0 0 0 0 0 0 0 0 0
19.3343 -1.6116 -1.1925 H 0 0 0 0 0 0 0 0 0 0 0 0
20.2667 -1.9414 1.7208 H 0 0 0 0 0 0 0 0 0 0 0 0
21.3123 -1.4908 0.3236 H 0 0 0 0 0 0 0 0 0 0 0 0
20.9085 0.3454 1.8188 H 0 0 0 0 0 0 0 0 0 0 0 0
19.1376 0.1787 1.6855 H 0 0 0 0 0 0 0 0 0 0 0 0
19.2693 0.8464 -0.7617 H 0 0 0 0 0 0 0 0 0 0 0 0
22.0554 1.8552 -0.4774 H 0 0 0 0 0 0 0 0 0 0 0 0
21.1192 1.2478 -1.9251 H 0 0 0 0 0 0 0 0 0 0 0 0
21.9037 0.0650 -0.7998 H 0 0 0 0 0 0 0 0 0 0 0 0
20.8913 2.9747 0.5167 H 0 0 0 0 0 0 0 0 0 0 0 0
19.5229 2.3341 1.5647 H 0 0 0 0 0 0 0 0 0 0 0 0
19.1459 2.9672 -0.0577 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9749 -0.2433 -4.9186 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7693 -1.5434 -4.6520 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2205 -1.7119 -4.4975 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5253 -2.7528 -3.1378 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3467 -2.8222 -0.0317 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0364 -1.8180 -1.3007 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
3 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
7 9 1 0
9 10 1 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
14 16 1 0
16 17 2 0
9 18 1 0
18 19 1 0
19 20 2 0
19 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
24 26 2 0
21 27 1 0
27 28 1 0
28 29 2 0
28 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 2 0
35 37 1 0
37 38 1 0
37 39 1 0
39 40 1 0
40 41 2 0
40 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
45 46 2 0
45 47 1 0
42 48 1 0
48 49 1 0
49 50 2 0
49 51 1 0
51 52 1 0
52 53 1 0
52 54 1 0
51 55 1 0
55 56 1 0
56 57 2 0
56 58 1 0
58 59 1 0
59 60 1 0
60 61 2 0
60 62 1 0
62 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
62 67 1 0
67 68 1 0
68 69 2 0
68 70 1 0
70 71 1 0
71 72 1 0
72 73 1 0
73 74 2 0
73 75 1 0
70 76 1 0
76 77 1 0
77 78 2 0
77 79 1 0
79 80 1 0
80 81 1 0
80 82 1 0
82 83 1 0
83 84 1 0
84 85 1 0
85 86 1 0
86 87 1 0
87 88 1 0
88 89 1 0
89 90 1 0
90 91 1 0
91 92 1 0
92 93 1 0
92 94 1 0
58 95 1 0
95 96 1 0
96 97 2 0
97 98 1 0
98 99 2 0
99100 1 0
100101 2 0
99102 1 0
102103 1 0
103104 2 0
103 5 1 0
17 11 1 0
34 30 1 0
101 96 1 0
1105 1 0
1106 1 0
1107 1 0
2108 1 0
2109 1 0
3110 1 1
4111 1 0
4112 1 0
4113 1 0
5114 1 1
6115 1 0
9116 1 1
10117 1 0
10118 1 0
12119 1 0
13120 1 0
15121 1 0
16122 1 0
17123 1 0
18124 1 0
21125 1 1
22126 1 0
22127 1 0
23128 1 0
23129 1 0
25130 1 0
25131 1 0
27132 1 0
30133 1 1
31134 1 0
31135 1 0
32136 1 0
32137 1 0
33138 1 0
33139 1 0
37140 1 1
38141 1 0
38142 1 0
38143 1 0
39144 1 0
42145 1 1
43146 1 0
43147 1 0
44148 1 0
44149 1 0
47150 1 0
48151 1 0
51152 1 1
52153 1 1
53154 1 0
53155 1 0
53156 1 0
54157 1 0
55158 1 0
58159 1 6
59160 1 0
62161 1 1
63162 1 0
63163 1 0
64164 1 0
64165 1 0
65166 1 0
65167 1 0
66168 1 0
66169 1 0
67170 1 0
70171 1 1
71172 1 0
71173 1 0
72174 1 0
72175 1 0
75176 1 0
76177 1 0
79178 1 0
79179 1 0
80180 1 1
81181 1 0
82182 1 0
82183 1 0
83184 1 0
83185 1 0
84186 1 0
84187 1 0
85188 1 0
85189 1 0
86190 1 0
86191 1 0
87192 1 0
87193 1 0
88194 1 0
88195 1 0
89196 1 0
89197 1 0
90198 1 0
90199 1 0
91200 1 0
91201 1 0
92202 1 6
93203 1 0
93204 1 0
93205 1 0
94206 1 0
94207 1 0
94208 1 0
95209 1 0
95210 1 0
97211 1 0
98212 1 0
100213 1 0
101214 1 0
M END
PDB for NP0004927 (SNA-60-367-2)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 -7.269 -0.488 -1.569 0.00 0.00 C+0 HETATM 2 C UNK 0 -7.280 -1.788 -0.834 0.00 0.00 C+0 HETATM 3 C UNK 0 -6.832 -1.692 0.593 0.00 0.00 C+0 HETATM 4 C UNK 0 -5.444 -1.102 0.787 0.00 0.00 C+0 HETATM 5 C UNK 0 -6.782 -3.107 1.169 0.00 0.00 C+0 HETATM 6 N UNK 0 -7.943 -3.892 1.206 0.00 0.00 N+0 HETATM 7 C UNK 0 -9.228 -3.874 1.737 0.00 0.00 C+0 HETATM 8 O UNK 0 -9.341 -4.735 2.793 0.00 0.00 O+0 HETATM 9 C UNK 0 -10.490 -3.230 1.509 0.00 0.00 C+0 HETATM 10 C UNK 0 -11.285 -4.036 0.458 0.00 0.00 C+0 HETATM 11 C UNK 0 -10.602 -4.115 -0.840 0.00 0.00 C+0 HETATM 12 C UNK 0 -9.740 -5.106 -1.225 0.00 0.00 C+0 HETATM 13 C UNK 0 -9.129 -5.154 -2.447 0.00 0.00 C+0 HETATM 14 C UNK 0 -9.367 -4.157 -3.386 0.00 0.00 C+0 HETATM 15 O UNK 0 -8.768 -4.174 -4.629 0.00 0.00 O+0 HETATM 16 C UNK 0 -10.232 -3.143 -3.025 0.00 0.00 C+0 HETATM 17 C UNK 0 -10.841 -3.102 -1.797 0.00 0.00 C+0 HETATM 18 N UNK 0 -10.552 -1.822 1.244 0.00 0.00 N+0 HETATM 19 C UNK 0 -11.674 -0.966 1.465 0.00 0.00 C+0 HETATM 20 O UNK 0 -12.400 -0.555 0.463 0.00 0.00 O+0 HETATM 21 C UNK 0 -12.153 -0.449 2.749 0.00 0.00 C+0 HETATM 22 C UNK 0 -13.687 -0.356 2.755 0.00 0.00 C+0 HETATM 23 C UNK 0 -14.174 -1.748 2.512 0.00 0.00 C+0 HETATM 24 C UNK 0 -15.678 -1.835 2.463 0.00 0.00 C+0 HETATM 25 N UNK 0 -16.211 -3.114 2.244 0.00 0.00 N+0 HETATM 26 O UNK 0 -16.328 -0.784 2.620 0.00 0.00 O+0 HETATM 27 N UNK 0 -11.574 0.793 3.191 0.00 0.00 N+0 HETATM 28 C UNK 0 -10.507 1.550 2.690 0.00 0.00 C+0 HETATM 29 O UNK 0 -9.345 1.443 3.250 0.00 0.00 O+0 HETATM 30 C UNK 0 -10.464 2.507 1.572 0.00 0.00 C+0 HETATM 31 C UNK 0 -11.725 2.670 0.798 0.00 0.00 C+0 HETATM 32 C UNK 0 -11.367 2.359 -0.643 0.00 0.00 C+0 HETATM 33 C UNK 0 -10.023 1.673 -0.540 0.00 0.00 C+0 HETATM 34 N UNK 0 -9.372 2.262 0.625 0.00 0.00 N+0 HETATM 35 C UNK 0 -8.059 2.580 0.946 0.00 0.00 C+0 HETATM 36 O UNK 0 -7.163 1.709 1.238 0.00 0.00 O+0 HETATM 37 C UNK 0 -7.459 3.994 1.002 0.00 0.00 C+0 HETATM 38 C UNK 0 -6.424 3.947 2.083 0.00 0.00 C+0 HETATM 39 N UNK 0 -6.948 4.182 -0.337 0.00 0.00 N+0 HETATM 40 C UNK 0 -5.949 5.046 -0.795 0.00 0.00 C+0 HETATM 41 O UNK 0 -6.210 5.973 -1.645 0.00 0.00 O+0 HETATM 42 C UNK 0 -4.488 5.039 -0.399 0.00 0.00 C+0 HETATM 43 C UNK 0 -4.190 6.352 0.341 0.00 0.00 C+0 HETATM 44 C UNK 0 -2.757 6.448 0.798 0.00 0.00 C+0 HETATM 45 C UNK 0 -2.597 7.721 1.533 0.00 0.00 C+0 HETATM 46 O UNK 0 -2.551 8.802 0.913 0.00 0.00 O+0 HETATM 47 O UNK 0 -2.497 7.715 2.899 0.00 0.00 O+0 HETATM 48 N UNK 0 -3.731 5.090 -1.664 0.00 0.00 N+0 HETATM 49 C UNK 0 -2.984 4.149 -2.300 0.00 0.00 C+0 HETATM 50 O UNK 0 -3.435 3.668 -3.427 0.00 0.00 O+0 HETATM 51 C UNK 0 -1.675 3.498 -1.980 0.00 0.00 C+0 HETATM 52 C UNK 0 -1.661 2.808 -0.661 0.00 0.00 C+0 HETATM 53 C UNK 0 -0.208 2.722 -0.187 0.00 0.00 C+0 HETATM 54 O UNK 0 -2.240 1.594 -0.547 0.00 0.00 O+0 HETATM 55 N UNK 0 -1.047 2.851 -3.083 0.00 0.00 N+0 HETATM 56 C UNK 0 -1.115 1.685 -3.790 0.00 0.00 C+0 HETATM 57 O UNK 0 -1.870 1.677 -4.885 0.00 0.00 O+0 HETATM 58 C UNK 0 -0.523 0.308 -3.653 0.00 0.00 C+0 HETATM 59 N UNK 0 0.254 0.141 -2.478 0.00 0.00 N+0 HETATM 60 C UNK 0 1.634 -0.244 -2.524 0.00 0.00 C+0 HETATM 61 O UNK 0 2.196 -0.455 -3.580 0.00 0.00 O+0 HETATM 62 C UNK 0 2.366 -0.371 -1.209 0.00 0.00 C+0 HETATM 63 C UNK 0 1.506 -1.135 -0.238 0.00 0.00 C+0 HETATM 64 C UNK 0 2.114 -1.344 1.110 0.00 0.00 C+0 HETATM 65 C UNK 0 2.340 -0.106 1.913 0.00 0.00 C+0 HETATM 66 N UNK 0 2.971 -0.510 3.174 0.00 0.00 N+0 HETATM 67 N UNK 0 3.672 -0.823 -1.211 0.00 0.00 N+0 HETATM 68 C UNK 0 4.921 -0.219 -1.647 0.00 0.00 C+0 HETATM 69 O UNK 0 4.774 0.928 -2.233 0.00 0.00 O+0 HETATM 70 C UNK 0 6.081 -0.836 -1.414 0.00 0.00 C+0 HETATM 71 C UNK 0 6.006 -0.553 0.302 0.00 0.00 C+0 HETATM 72 C UNK 0 5.841 0.934 0.366 0.00 0.00 C+0 HETATM 73 C UNK 0 5.842 1.321 1.793 0.00 0.00 C+0 HETATM 74 O UNK 0 6.037 0.459 2.681 0.00 0.00 O+0 HETATM 75 O UNK 0 5.629 2.622 2.160 0.00 0.00 O+0 HETATM 76 N UNK 0 7.459 -1.162 -1.353 0.00 0.00 N+0 HETATM 77 C UNK 0 8.441 -0.499 -0.674 0.00 0.00 C+0 HETATM 78 O UNK 0 8.553 0.490 0.029 0.00 0.00 O+0 HETATM 79 C UNK 0 9.862 -1.217 -0.788 0.00 0.00 C+0 HETATM 80 C UNK 0 10.480 -1.040 0.592 0.00 0.00 C+0 HETATM 81 O UNK 0 10.680 0.284 0.833 0.00 0.00 O+0 HETATM 82 C UNK 0 11.493 -2.044 0.878 0.00 0.00 C+0 HETATM 83 C UNK 0 12.771 -2.110 0.132 0.00 0.00 C+0 HETATM 84 C UNK 0 13.662 -0.941 0.533 0.00 0.00 C+0 HETATM 85 C UNK 0 14.991 -1.023 -0.171 0.00 0.00 C+0 HETATM 86 C UNK 0 15.513 -2.416 0.025 0.00 0.00 C+0 HETATM 87 C UNK 0 16.925 -2.555 -0.467 0.00 0.00 C+0 HETATM 88 C UNK 0 17.878 -1.801 0.416 0.00 0.00 C+0 HETATM 89 C UNK 0 19.284 -1.975 -0.160 0.00 0.00 C+0 HETATM 90 C UNK 0 20.284 -1.358 0.756 0.00 0.00 C+0 HETATM 91 C UNK 0 20.093 0.079 1.095 0.00 0.00 C+0 HETATM 92 C UNK 0 20.102 1.027 -0.045 0.00 0.00 C+0 HETATM 93 C UNK 0 21.374 1.032 -0.832 0.00 0.00 C+0 HETATM 94 C UNK 0 19.908 2.433 0.527 0.00 0.00 C+0 HETATM 95 C UNK 0 -1.432 -0.793 -4.074 0.00 0.00 C+0 HETATM 96 C UNK 0 -2.352 -1.520 -3.143 0.00 0.00 C+0 HETATM 97 C UNK 0 -3.635 -1.862 -3.522 0.00 0.00 C+0 HETATM 98 C UNK 0 -4.504 -2.553 -2.659 0.00 0.00 C+0 HETATM 99 C UNK 0 -4.160 -2.951 -1.376 0.00 0.00 C+0 HETATM 100 C UNK 0 -2.888 -2.612 -1.010 0.00 0.00 C+0 HETATM 101 C UNK 0 -1.997 -1.911 -1.866 0.00 0.00 C+0 HETATM 102 O UNK 0 -5.043 -3.620 -0.559 0.00 0.00 O+0 HETATM 103 C UNK 0 -5.567 -3.820 0.611 0.00 0.00 C+0 HETATM 104 O UNK 0 -5.105 -4.678 1.476 0.00 0.00 O+0 HETATM 105 H UNK 0 -7.935 -0.588 -2.449 0.00 0.00 H+0 HETATM 106 H UNK 0 -6.232 -0.232 -1.905 0.00 0.00 H+0 HETATM 107 H UNK 0 -7.584 0.299 -0.879 0.00 0.00 H+0 HETATM 108 H UNK 0 -6.910 -2.672 -1.329 0.00 0.00 H+0 HETATM 109 H UNK 0 -8.413 -2.038 -0.761 0.00 0.00 H+0 HETATM 110 H UNK 0 -7.509 -1.048 1.159 0.00 0.00 H+0 HETATM 111 H UNK 0 -5.121 -0.621 -0.121 0.00 0.00 H+0 HETATM 112 H UNK 0 -5.512 -0.351 1.610 0.00 0.00 H+0 HETATM 113 H UNK 0 -4.719 -1.906 1.093 0.00 0.00 H+0 HETATM 114 H UNK 0 -6.463 -2.843 2.278 0.00 0.00 H+0 HETATM 115 H UNK 0 -7.733 -4.862 0.635 0.00 0.00 H+0 HETATM 116 H UNK 0 -11.150 -3.401 2.444 0.00 0.00 H+0 HETATM 117 H UNK 0 -12.300 -3.556 0.294 0.00 0.00 H+0 HETATM 118 H UNK 0 -11.476 -5.055 0.825 0.00 0.00 H+0 HETATM 119 H UNK 0 -9.531 -5.897 -0.509 0.00 0.00 H+0 HETATM 120 H UNK 0 -8.457 -5.957 -2.727 0.00 0.00 H+0 HETATM 121 H UNK 0 -7.871 -3.737 -4.797 0.00 0.00 H+0 HETATM 122 H UNK 0 -10.434 -2.367 -3.752 0.00 0.00 H+0 HETATM 123 H UNK 0 -11.505 -2.317 -1.463 0.00 0.00 H+0 HETATM 124 H UNK 0 -9.696 -1.390 0.850 0.00 0.00 H+0 HETATM 125 H UNK 0 -11.917 -1.231 3.529 0.00 0.00 H+0 HETATM 126 H UNK 0 -13.990 -0.010 3.735 0.00 0.00 H+0 HETATM 127 H UNK 0 -14.022 0.300 1.935 0.00 0.00 H+0 HETATM 128 H UNK 0 -13.861 -2.452 3.311 0.00 0.00 H+0 HETATM 129 H UNK 0 -13.751 -2.164 1.549 0.00 0.00 H+0 HETATM 130 H UNK 0 -16.160 -3.606 1.336 0.00 0.00 H+0 HETATM 131 H UNK 0 -16.687 -3.605 3.021 0.00 0.00 H+0 HETATM 132 H UNK 0 -12.085 1.154 4.082 0.00 0.00 H+0 HETATM 133 H UNK 0 -10.233 3.533 1.998 0.00 0.00 H+0 HETATM 134 H UNK 0 -12.567 2.077 1.187 0.00 0.00 H+0 HETATM 135 H UNK 0 -12.101 3.726 0.799 0.00 0.00 H+0 HETATM 136 H UNK 0 -12.123 1.669 -1.043 0.00 0.00 H+0 HETATM 137 H UNK 0 -11.358 3.250 -1.283 0.00 0.00 H+0 HETATM 138 H UNK 0 -10.162 0.605 -0.322 0.00 0.00 H+0 HETATM 139 H UNK 0 -9.509 1.738 -1.494 0.00 0.00 H+0 HETATM 140 H UNK 0 -8.275 4.706 1.258 0.00 0.00 H+0 HETATM 141 H UNK 0 -6.066 4.892 2.452 0.00 0.00 H+0 HETATM 142 H UNK 0 -6.960 3.458 2.971 0.00 0.00 H+0 HETATM 143 H UNK 0 -5.666 3.183 1.812 0.00 0.00 H+0 HETATM 144 H UNK 0 -7.420 3.587 -1.099 0.00 0.00 H+0 HETATM 145 H UNK 0 -4.293 4.159 0.171 0.00 0.00 H+0 HETATM 146 H UNK 0 -4.359 7.235 -0.306 0.00 0.00 H+0 HETATM 147 H UNK 0 -4.895 6.456 1.177 0.00 0.00 H+0 HETATM 148 H UNK 0 -2.048 6.383 -0.057 0.00 0.00 H+0 HETATM 149 H UNK 0 -2.483 5.614 1.481 0.00 0.00 H+0 HETATM 150 H UNK 0 -3.303 7.705 3.510 0.00 0.00 H+0 HETATM 151 H UNK 0 -3.893 6.069 -2.104 0.00 0.00 H+0 HETATM 152 H UNK 0 -1.016 4.440 -1.722 0.00 0.00 H+0 HETATM 153 H UNK 0 -2.114 3.556 0.057 0.00 0.00 H+0 HETATM 154 H UNK 0 0.485 2.524 -1.029 0.00 0.00 H+0 HETATM 155 H UNK 0 0.089 3.662 0.324 0.00 0.00 H+0 HETATM 156 H UNK 0 -0.157 1.907 0.598 0.00 0.00 H+0 HETATM 157 H UNK 0 -2.789 1.421 0.256 0.00 0.00 H+0 HETATM 158 H UNK 0 -0.266 3.552 -3.499 0.00 0.00 H+0 HETATM 159 H UNK 0 0.308 0.264 -4.479 0.00 0.00 H+0 HETATM 160 H UNK 0 -0.161 0.313 -1.563 0.00 0.00 H+0 HETATM 161 H UNK 0 2.384 0.727 -0.819 0.00 0.00 H+0 HETATM 162 H UNK 0 0.538 -0.535 -0.097 0.00 0.00 H+0 HETATM 163 H UNK 0 1.238 -2.105 -0.675 0.00 0.00 H+0 HETATM 164 H UNK 0 1.413 -1.975 1.737 0.00 0.00 H+0 HETATM 165 H UNK 0 3.024 -1.966 1.014 0.00 0.00 H+0 HETATM 166 H UNK 0 1.317 0.295 2.168 0.00 0.00 H+0 HETATM 167 H UNK 0 2.987 0.629 1.447 0.00 0.00 H+0 HETATM 168 H UNK 0 3.477 0.322 3.558 0.00 0.00 H+0 HETATM 169 H UNK 0 3.695 -1.245 2.970 0.00 0.00 H+0 HETATM 170 H UNK 0 3.821 -1.833 -0.821 0.00 0.00 H+0 HETATM 171 H UNK 0 5.720 -2.051 -1.184 0.00 0.00 H+0 HETATM 172 H UNK 0 5.093 -1.083 0.500 0.00 0.00 H+0 HETATM 173 H UNK 0 6.918 -0.963 0.626 0.00 0.00 H+0 HETATM 174 H UNK 0 4.747 1.173 0.038 0.00 0.00 H+0 HETATM 175 H UNK 0 6.461 1.549 -0.265 0.00 0.00 H+0 HETATM 176 H UNK 0 5.584 3.390 1.488 0.00 0.00 H+0 HETATM 177 H UNK 0 7.752 -2.026 -1.929 0.00 0.00 H+0 HETATM 178 H UNK 0 10.422 -0.663 -1.516 0.00 0.00 H+0 HETATM 179 H UNK 0 9.695 -2.242 -1.065 0.00 0.00 H+0 HETATM 180 H UNK 0 9.622 -1.304 1.359 0.00 0.00 H+0 HETATM 181 H UNK 0 10.258 0.604 1.652 0.00 0.00 H+0 HETATM 182 H UNK 0 11.745 -2.084 1.994 0.00 0.00 H+0 HETATM 183 H UNK 0 11.029 -3.089 0.762 0.00 0.00 H+0 HETATM 184 H UNK 0 13.255 -3.077 0.417 0.00 0.00 H+0 HETATM 185 H UNK 0 12.564 -2.087 -0.959 0.00 0.00 H+0 HETATM 186 H UNK 0 13.869 -0.978 1.637 0.00 0.00 H+0 HETATM 187 H UNK 0 13.177 0.021 0.249 0.00 0.00 H+0 HETATM 188 H UNK 0 15.671 -0.261 0.273 0.00 0.00 H+0 HETATM 189 H UNK 0 14.884 -0.783 -1.263 0.00 0.00 H+0 HETATM 190 H UNK 0 15.398 -2.759 1.070 0.00 0.00 H+0 HETATM 191 H UNK 0 14.860 -3.115 -0.598 0.00 0.00 H+0 HETATM 192 H UNK 0 17.221 -3.631 -0.462 0.00 0.00 H+0 HETATM 193 H UNK 0 16.928 -2.125 -1.507 0.00 0.00 H+0 HETATM 194 H UNK 0 17.856 -2.292 1.431 0.00 0.00 H+0 HETATM 195 H UNK 0 17.633 -0.753 0.573 0.00 0.00 H+0 HETATM 196 H UNK 0 19.442 -3.075 -0.168 0.00 0.00 H+0 HETATM 197 H UNK 0 19.334 -1.612 -1.192 0.00 0.00 H+0 HETATM 198 H UNK 0 20.267 -1.941 1.721 0.00 0.00 H+0 HETATM 199 H UNK 0 21.312 -1.491 0.324 0.00 0.00 H+0 HETATM 200 H UNK 0 20.909 0.345 1.819 0.00 0.00 H+0 HETATM 201 H UNK 0 19.138 0.179 1.686 0.00 0.00 H+0 HETATM 202 H UNK 0 19.269 0.846 -0.762 0.00 0.00 H+0 HETATM 203 H UNK 0 22.055 1.855 -0.477 0.00 0.00 H+0 HETATM 204 H UNK 0 21.119 1.248 -1.925 0.00 0.00 H+0 HETATM 205 H UNK 0 21.904 0.065 -0.800 0.00 0.00 H+0 HETATM 206 H UNK 0 20.891 2.975 0.517 0.00 0.00 H+0 HETATM 207 H UNK 0 19.523 2.334 1.565 0.00 0.00 H+0 HETATM 208 H UNK 0 19.146 2.967 -0.058 0.00 0.00 H+0 HETATM 209 H UNK 0 -1.975 -0.243 -4.919 0.00 0.00 H+0 HETATM 210 H UNK 0 -0.769 -1.543 -4.652 0.00 0.00 H+0 HETATM 211 H UNK 0 -4.221 -1.712 -4.497 0.00 0.00 H+0 HETATM 212 H UNK 0 -5.525 -2.753 -3.138 0.00 0.00 H+0 HETATM 213 H UNK 0 -2.347 -2.822 -0.032 0.00 0.00 H+0 HETATM 214 H UNK 0 -1.036 -1.818 -1.301 0.00 0.00 H+0 CONECT 1 2 105 106 107 CONECT 2 1 3 108 109 CONECT 3 2 4 5 110 CONECT 4 3 111 112 113 CONECT 5 3 6 103 114 CONECT 6 5 7 115 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 18 116 CONECT 10 9 11 117 118 CONECT 11 10 12 17 CONECT 12 11 13 119 CONECT 13 12 14 120 CONECT 14 13 15 16 CONECT 15 14 121 CONECT 16 14 17 122 CONECT 17 16 11 123 CONECT 18 9 19 124 CONECT 19 18 20 21 CONECT 20 19 CONECT 21 19 22 27 125 CONECT 22 21 23 126 127 CONECT 23 22 24 128 129 CONECT 24 23 25 26 CONECT 25 24 130 131 CONECT 26 24 CONECT 27 21 28 132 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 31 34 133 CONECT 31 30 32 134 135 CONECT 32 31 33 136 137 CONECT 33 32 34 138 139 CONECT 34 33 35 30 CONECT 35 34 36 37 CONECT 36 35 CONECT 37 35 38 39 140 CONECT 38 37 141 142 143 CONECT 39 37 40 144 CONECT 40 39 41 42 CONECT 41 40 CONECT 42 40 43 48 145 CONECT 43 42 44 146 147 CONECT 44 43 45 148 149 CONECT 45 44 46 47 CONECT 46 45 CONECT 47 45 150 CONECT 48 42 49 151 CONECT 49 48 50 51 CONECT 50 49 CONECT 51 49 52 55 152 CONECT 52 51 53 54 153 CONECT 53 52 154 155 156 CONECT 54 52 157 CONECT 55 51 56 158 CONECT 56 55 57 58 CONECT 57 56 CONECT 58 56 59 95 159 CONECT 59 58 60 160 CONECT 60 59 61 62 CONECT 61 60 CONECT 62 60 63 67 161 CONECT 63 62 64 162 163 CONECT 64 63 65 164 165 CONECT 65 64 66 166 167 CONECT 66 65 168 169 CONECT 67 62 68 170 CONECT 68 67 69 70 CONECT 69 68 CONECT 70 68 71 76 171 CONECT 71 70 72 172 173 CONECT 72 71 73 174 175 CONECT 73 72 74 75 CONECT 74 73 CONECT 75 73 176 CONECT 76 70 77 177 CONECT 77 76 78 79 CONECT 78 77 CONECT 79 77 80 178 179 CONECT 80 79 81 82 180 CONECT 81 80 181 CONECT 82 80 83 182 183 CONECT 83 82 84 184 185 CONECT 84 83 85 186 187 CONECT 85 84 86 188 189 CONECT 86 85 87 190 191 CONECT 87 86 88 192 193 CONECT 88 87 89 194 195 CONECT 89 88 90 196 197 CONECT 90 89 91 198 199 CONECT 91 90 92 200 201 CONECT 92 91 93 94 202 CONECT 93 92 203 204 205 CONECT 94 92 206 207 208 CONECT 95 58 96 209 210 CONECT 96 95 97 101 CONECT 97 96 98 211 CONECT 98 97 99 212 CONECT 99 98 100 102 CONECT 100 99 101 213 CONECT 101 100 96 214 CONECT 102 99 103 CONECT 103 102 104 5 CONECT 104 103 CONECT 105 1 CONECT 106 1 CONECT 107 1 CONECT 108 2 CONECT 109 2 CONECT 110 3 CONECT 111 4 CONECT 112 4 CONECT 113 4 CONECT 114 5 CONECT 115 6 CONECT 116 9 CONECT 117 10 CONECT 118 10 CONECT 119 12 CONECT 120 13 CONECT 121 15 CONECT 122 16 CONECT 123 17 CONECT 124 18 CONECT 125 21 CONECT 126 22 CONECT 127 22 CONECT 128 23 CONECT 129 23 CONECT 130 25 CONECT 131 25 CONECT 132 27 CONECT 133 30 CONECT 134 31 CONECT 135 31 CONECT 136 32 CONECT 137 32 CONECT 138 33 CONECT 139 33 CONECT 140 37 CONECT 141 38 CONECT 142 38 CONECT 143 38 CONECT 144 39 CONECT 145 42 CONECT 146 43 CONECT 147 43 CONECT 148 44 CONECT 149 44 CONECT 150 47 CONECT 151 48 CONECT 152 51 CONECT 153 52 CONECT 154 53 CONECT 155 53 CONECT 156 53 CONECT 157 54 CONECT 158 55 CONECT 159 58 CONECT 160 59 CONECT 161 62 CONECT 162 63 CONECT 163 63 CONECT 164 64 CONECT 165 64 CONECT 166 65 CONECT 167 65 CONECT 168 66 CONECT 169 66 CONECT 170 67 CONECT 171 70 CONECT 172 71 CONECT 173 71 CONECT 174 72 CONECT 175 72 CONECT 176 75 CONECT 177 76 CONECT 178 79 CONECT 179 79 CONECT 180 80 CONECT 181 81 CONECT 182 82 CONECT 183 82 CONECT 184 83 CONECT 185 83 CONECT 186 84 CONECT 187 84 CONECT 188 85 CONECT 189 85 CONECT 190 86 CONECT 191 86 CONECT 192 87 CONECT 193 87 CONECT 194 88 CONECT 195 88 CONECT 196 89 CONECT 197 89 CONECT 198 90 CONECT 199 90 CONECT 200 91 CONECT 201 91 CONECT 202 92 CONECT 203 93 CONECT 204 93 CONECT 205 93 CONECT 206 94 CONECT 207 94 CONECT 208 94 CONECT 209 95 CONECT 210 95 CONECT 211 97 CONECT 212 98 CONECT 213 100 CONECT 214 101 MASTER 0 0 0 0 0 0 0 0 214 0 434 0 END SMILES for NP0004927 (SNA-60-367-2)[H]OC(=O)C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]1([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N2C([H])([H])C([H])([H])C([H])([H])[C@@]2([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)OC2=C([H])C([H])=C(C([H])=C2[H])C1([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)O[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])[H] INCHI for NP0004927 (SNA-60-367-2)InChI=1S/C72H110N12O20/c1-7-42(4)61-72(103)104-49-28-24-46(25-29-49)39-55(80-64(95)50(20-16-36-73)77-65(96)51(31-34-59(90)91)76-58(89)40-48(87)19-15-13-11-9-8-10-12-14-18-41(2)3)68(99)83-62(44(6)85)70(101)79-53(32-35-60(92)93)63(94)75-43(5)71(102)84-37-17-21-56(84)69(100)78-52(30-33-57(74)88)66(97)81-54(67(98)82-61)38-45-22-26-47(86)27-23-45/h22-29,41-44,48,50-56,61-62,85-87H,7-21,30-40,73H2,1-6H3,(H2,74,88)(H,75,94)(H,76,89)(H,77,96)(H,78,100)(H,79,101)(H,80,95)(H,81,97)(H,82,98)(H,83,99)(H,90,91)(H,92,93)/t42-,43+,44-,48+,50+,51-,52-,53-,54-,55-,56-,61+,62+/m0/s1 3D Structure for NP0004927 (SNA-60-367-2) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C72H110N12O20 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1463.7360 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1462.79593 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (4S)-4-{[(1R)-4-amino-1-{[(4R,7S,10S,13S,19R,22S,25R,28S)-4-[(2S)-butan-2-yl]-10-(2-carbamoylethyl)-22-(2-carboxyethyl)-25-[(1S)-1-hydroxyethyl]-7-[(4-hydroxyphenyl)methyl]-19-methyl-3,6,9,12,18,21,24,27-octaoxo-2-oxa-5,8,11,17,20,23,26-heptaazatricyclo[28.2.2.0^{13,17}]tetratriaconta-1(32),30,33-trien-28-yl]carbamoyl}butyl]carbamoyl}-4-[(3R)-3-hydroxy-14-methylpentadecanamido]butanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (4S)-4-{[(1R)-4-amino-1-{[(4R,7S,10S,13S,19R,22S,25R,28S)-4-[(2S)-butan-2-yl]-10-(2-carbamoylethyl)-22-(2-carboxyethyl)-25-[(1S)-1-hydroxyethyl]-7-[(4-hydroxyphenyl)methyl]-19-methyl-3,6,9,12,18,21,24,27-octaoxo-2-oxa-5,8,11,17,20,23,26-heptaazatricyclo[28.2.2.0^{13,17}]tetratriaconta-1(32),30,33-trien-28-yl]carbamoyl}butyl]carbamoyl}-4-[(3R)-3-hydroxy-14-methylpentadecanamido]butanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)C1NC(=O)C(CC2=CC=C(O)C=C2)NC(=O)C(CCC(N)=O)NC(=O)C2CCCN2C(=O)C(C)NC(=O)C(CCC(O)=O)NC(=O)C(NC(=O)C(CC2=CC=C(OC1=O)C=C2)NC(=O)C(CCCN)NC(=O)C(CCC(O)=O)NC(=O)CC(O)CCCCCCCCCCC(C)C)C(C)O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C72H110N12O20/c1-7-42(4)61-72(103)104-49-28-24-46(25-29-49)39-55(80-64(95)50(20-16-36-73)77-65(96)51(31-34-59(90)91)76-58(89)40-48(87)19-15-13-11-9-8-10-12-14-18-41(2)3)68(99)83-62(44(6)85)70(101)79-53(32-35-60(92)93)63(94)75-43(5)71(102)84-37-17-21-56(84)69(100)78-52(30-33-57(74)88)66(97)81-54(67(98)82-61)38-45-22-26-47(86)27-23-45/h22-29,41-44,48,50-56,61-62,85-87H,7-21,30-40,73H2,1-6H3,(H2,74,88)(H,75,94)(H,76,89)(H,77,96)(H,78,100)(H,79,101)(H,80,95)(H,81,97)(H,82,98)(H,83,99)(H,90,91)(H,92,93) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | FTJPYILLHHIIOP-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA021252 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78444944 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 60076016 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
