Showing NP-Card for Burkholidine 1215 (NP0011101)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 20:54:39 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:07:57 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0011101 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Burkholidine 1215 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Burkholidine 1215 is found in Burkholderia ambifaria. Based on a literature review very few articles have been published on (2S)-2-[(3S,6S,9S,15R,18R,21R,25R)-15-(2-aminoethyl)-25-[(2R,3R,4S)-2,3-dihydroxy-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}pentadecyl]-2,5,8,11,14,17,20,23-octahydroxy-18-[(R)-hydroxy(4-hydroxyphenyl)methyl]-9-[(C-hydroxycarbonimidoyl)methyl]-6,21-bis(hydroxymethyl)-1,4,7,10,13,16,19,22-octaazacyclopentacosa-1,4,7,10,13,16,19,22-octaen-3-yl]-2-hydroxyethanimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0011101 (Burkholidine 1215)
Mrv1652307012121363D
170172 0 0 0 0 999 V2000
10.8252 0.0468 4.5251 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3169 1.1693 3.6669 C 0 0 2 0 0 0 0 0 0 0 0 0
11.2587 1.5160 2.5993 C 0 0 1 0 0 0 0 0 0 0 0 0
11.7591 0.5770 1.6078 C 0 0 2 0 0 0 0 0 0 0 0 0
11.0235 -0.1632 0.6203 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0649 -1.2462 0.8154 C 0 0 1 0 0 0 0 0 0 0 0 0
8.8197 -1.0371 1.5654 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9639 0.0798 1.0106 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6979 0.2509 1.8358 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8469 1.3720 1.2728 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3967 1.1473 -0.1055 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5011 -0.0891 -0.3297 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2468 -0.1144 -1.7127 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8521 -1.2244 -2.2998 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9676 -0.7545 -3.0466 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7913 -1.8306 -3.3238 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0395 -2.9931 -3.9226 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1277 -4.0480 -3.0117 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6287 -2.6740 -4.2960 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6012 -1.8488 -5.3926 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9115 -1.9806 -3.1415 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2078 -2.9168 -2.3772 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2456 0.1727 0.4283 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6057 0.0656 1.8314 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1140 -0.7504 0.2574 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5352 -2.0617 0.4697 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1751 -0.6315 -0.8679 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3807 0.6539 -0.9557 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5759 0.5475 -2.1432 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6294 -0.7615 -2.7883 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3787 -1.0422 -3.5432 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6330 -1.7454 -2.6941 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1162 -2.4043 -1.5052 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4541 -3.7939 -1.5364 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8207 -4.5073 -2.6596 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5962 -2.5488 -1.5353 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2223 -1.9442 -2.4591 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3383 -3.3257 -0.5870 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1205 -3.3190 0.8195 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2283 -4.6452 1.5170 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2779 -5.5684 1.0273 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5217 -5.3209 1.4525 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9312 -6.0737 0.3683 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1613 -6.7139 0.3522 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0252 -6.6220 1.4241 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2743 -7.2620 1.4284 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6388 -5.8788 2.5138 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4216 -5.2482 2.5230 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7249 -2.1916 1.5657 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3209 -2.1732 2.7988 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6106 -1.1980 1.1664 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9861 -1.1760 0.8028 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8881 -2.1978 1.4288 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.9074 -2.0431 2.9235 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.7800 -3.0074 3.5741 N 0 0 1 0 0 0 0 0 0 0 0 0
-7.2777 -1.1551 -0.6488 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1642 -2.2225 -1.2938 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6831 -0.0076 -1.3749 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.2295 1.3318 -1.0682 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9227 1.9380 0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1578 1.6688 0.2326 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2796 2.7816 1.0118 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4261 3.8905 0.6209 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.2079 5.1959 0.7235 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6973 5.4821 2.0668 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4360 6.6621 2.3192 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.4747 4.6972 3.0123 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2081 3.9320 1.4650 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2530 3.2210 2.5349 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0405 4.6527 1.2231 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1910 4.6735 0.0652 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7711 5.7272 -0.8900 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7620 6.9591 -0.2240 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8035 5.1330 0.4359 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7860 6.2750 1.0178 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6106 4.4479 0.2069 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1006 3.9728 -1.0653 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4301 5.1623 -1.8880 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5526 6.0946 -2.1338 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1238 4.7232 -3.1151 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7042 5.2455 -4.3553 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0608 3.9093 -3.0619 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0939 3.1128 -0.7994 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0074 3.6924 -0.1248 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2816 1.7889 -1.2133 N 0 0 0 0 0 0 0 0 0 0 0 0
11.8560 0.2999 4.8690 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1810 -0.0372 5.4256 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8830 -0.9275 4.0228 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3203 2.0771 4.4030 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3002 1.0538 3.3463 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8455 2.4194 1.9851 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1560 2.0580 3.1103 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4330 -0.2123 2.1647 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6438 1.1290 1.0542 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4902 0.5820 -0.1125 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7971 -0.5839 -0.1445 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8522 -1.7781 -0.1874 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6628 -2.0975 1.3357 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2240 -2.0278 1.4044 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9244 -1.0324 2.6471 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7572 -0.1576 -0.0446 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5655 1.0116 1.0215 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0136 0.5606 2.8511 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1541 -0.6965 1.9421 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5450 2.2713 1.2334 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1032 1.6567 2.0121 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2655 1.1217 -0.7884 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7748 2.0094 -0.4319 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0019 -0.9851 -0.0204 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3179 -1.8614 -1.5247 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4169 -2.1373 -2.4580 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5167 -1.4763 -4.0988 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5543 -3.3665 -4.8559 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1791 -4.9268 -3.4614 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1231 -3.6255 -4.5474 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0474 -0.9864 -5.2533 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1304 -1.3427 -3.6394 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5117 -3.8380 -2.5480 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0209 1.2493 0.3390 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7586 -0.8968 1.9938 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4024 -0.5317 1.1987 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4410 -2.3315 1.4057 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5263 -1.5194 -0.8768 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8191 -0.6122 -1.8130 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2278 0.7674 -0.0634 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5934 0.9016 -1.8488 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2607 1.2791 -2.9488 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1019 -2.0714 -3.5977 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7848 -1.9273 -0.5713 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3491 -3.5757 -1.6609 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5392 -4.3385 -0.6086 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0636 -4.7803 -3.2242 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0845 -3.9254 -1.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9615 -3.1248 0.8791 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9942 -4.4638 2.5942 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3606 -6.4320 1.4934 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3003 -6.1937 -0.4940 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4368 -7.2867 -0.5125 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1011 -6.7945 1.0765 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3242 -5.8047 3.3689 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1368 -4.6716 3.3827 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1609 -0.1974 1.1268 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4334 -0.1833 1.2222 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9351 -1.9021 1.0957 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7582 -3.2062 1.0510 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4108 -1.0436 3.1098 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9355 -1.9578 3.3972 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4919 -3.1424 4.5712 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7734 -2.6790 3.5867 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3561 -0.1075 -2.1930 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4169 2.0158 -1.9275 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1094 1.3428 -0.9591 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4255 2.6065 2.0333 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1270 3.7334 -0.4141 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5417 6.0059 0.3634 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0188 5.1256 -0.0386 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2782 7.4888 1.7066 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1342 6.7692 3.0835 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7003 5.3046 2.0176 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1971 3.7042 -0.4251 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8034 5.5167 -1.1498 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2068 5.7691 -1.8466 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8363 7.6601 -0.9331 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0156 4.2686 1.0829 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9052 3.4719 -1.5952 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2109 5.6874 -1.2606 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1387 6.9760 -2.2343 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4147 5.6296 -5.0047 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2929 5.2510 -4.6241 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1367 1.5148 -1.7882 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
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
12 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
30 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
33 36 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
40 42 1 0 0 0 0
42 43 2 0 0 0 0
43 44 1 0 0 0 0
44 45 2 0 0 0 0
45 46 1 0 0 0 0
45 47 1 0 0 0 0
47 48 2 0 0 0 0
39 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
53 54 1 0 0 0 0
54 55 1 0 0 0 0
52 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
65 67 2 0 0 0 0
63 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
71 74 1 0 0 0 0
74 75 2 0 0 0 0
74 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
78 80 1 0 0 0 0
80 81 1 0 0 0 0
80 82 2 0 0 0 0
77 83 1 0 0 0 0
83 84 2 0 0 0 0
83 85 1 0 0 0 0
21 14 1 0 0 0 0
85 28 1 0 0 0 0
48 42 1 0 0 0 0
1 86 1 0 0 0 0
1 87 1 0 0 0 0
1 88 1 0 0 0 0
2 89 1 0 0 0 0
2 90 1 0 0 0 0
3 91 1 0 0 0 0
3 92 1 0 0 0 0
4 93 1 0 0 0 0
4 94 1 0 0 0 0
5 95 1 0 0 0 0
5 96 1 0 0 0 0
6 97 1 0 0 0 0
6 98 1 0 0 0 0
7 99 1 0 0 0 0
7100 1 0 0 0 0
8101 1 0 0 0 0
8102 1 0 0 0 0
9103 1 0 0 0 0
9104 1 0 0 0 0
10105 1 0 0 0 0
10106 1 0 0 0 0
11107 1 0 0 0 0
11108 1 0 0 0 0
12109 1 1 0 0 0
14110 1 1 0 0 0
16111 1 0 0 0 0
16112 1 0 0 0 0
17113 1 6 0 0 0
18114 1 0 0 0 0
19115 1 6 0 0 0
20116 1 0 0 0 0
21117 1 6 0 0 0
22118 1 0 0 0 0
23119 1 1 0 0 0
24120 1 0 0 0 0
25121 1 1 0 0 0
26122 1 0 0 0 0
27123 1 0 0 0 0
27124 1 0 0 0 0
28125 1 1 0 0 0
29126 1 0 0 0 0
29127 1 0 0 0 0
32128 1 0 0 0 0
33129 1 1 0 0 0
34130 1 0 0 0 0
34131 1 0 0 0 0
35132 1 0 0 0 0
38133 1 0 0 0 0
39134 1 6 0 0 0
40135 1 1 0 0 0
41136 1 0 0 0 0
43137 1 0 0 0 0
44138 1 0 0 0 0
46139 1 0 0 0 0
47140 1 0 0 0 0
48141 1 0 0 0 0
51142 1 0 0 0 0
52143 1 1 0 0 0
53144 1 0 0 0 0
53145 1 0 0 0 0
54146 1 0 0 0 0
54147 1 0 0 0 0
55148 1 0 0 0 0
55149 1 0 0 0 0
58150 1 0 0 0 0
59151 1 0 0 0 0
59152 1 0 0 0 0
62153 1 0 0 0 0
63154 1 6 0 0 0
64155 1 0 0 0 0
64156 1 0 0 0 0
66157 1 0 0 0 0
66158 1 0 0 0 0
70159 1 0 0 0 0
71160 1 6 0 0 0
72161 1 0 0 0 0
72162 1 0 0 0 0
73163 1 0 0 0 0
76164 1 0 0 0 0
77165 1 6 0 0 0
78166 1 1 0 0 0
79167 1 0 0 0 0
81168 1 0 0 0 0
81169 1 0 0 0 0
85170 1 0 0 0 0
M END
3D MOL for NP0011101 (Burkholidine 1215)
RDKit 3D
170172 0 0 0 0 0 0 0 0999 V2000
10.8252 0.0468 4.5251 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3169 1.1693 3.6669 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2587 1.5160 2.5993 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7591 0.5770 1.6078 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0235 -0.1632 0.6203 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0649 -1.2462 0.8154 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8197 -1.0371 1.5654 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9639 0.0798 1.0106 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6979 0.2509 1.8358 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8469 1.3720 1.2728 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3967 1.1473 -0.1055 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5011 -0.0891 -0.3297 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2468 -0.1144 -1.7127 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8521 -1.2244 -2.2998 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9676 -0.7545 -3.0466 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7913 -1.8306 -3.3238 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0395 -2.9931 -3.9226 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1277 -4.0480 -3.0117 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6287 -2.6740 -4.2960 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6012 -1.8488 -5.3926 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9115 -1.9806 -3.1415 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2078 -2.9168 -2.3772 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2456 0.1727 0.4283 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6057 0.0656 1.8314 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1140 -0.7504 0.2574 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5352 -2.0617 0.4697 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1751 -0.6315 -0.8679 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3807 0.6539 -0.9557 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5759 0.5475 -2.1432 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6294 -0.7615 -2.7883 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3787 -1.0422 -3.5432 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6330 -1.7454 -2.6941 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1162 -2.4043 -1.5052 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4541 -3.7939 -1.5364 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8207 -4.5073 -2.6596 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5962 -2.5488 -1.5353 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2223 -1.9442 -2.4591 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3383 -3.3257 -0.5870 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1205 -3.3190 0.8195 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2283 -4.6452 1.5170 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2779 -5.5684 1.0273 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5217 -5.3209 1.4525 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9312 -6.0737 0.3683 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1613 -6.7139 0.3522 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0252 -6.6220 1.4241 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2743 -7.2620 1.4284 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6388 -5.8788 2.5138 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4216 -5.2482 2.5230 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7249 -2.1916 1.5657 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3209 -2.1732 2.7988 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6106 -1.1980 1.1664 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9861 -1.1760 0.8028 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8881 -2.1978 1.4288 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9074 -2.0431 2.9235 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7800 -3.0074 3.5741 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.2777 -1.1551 -0.6488 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1642 -2.2225 -1.2938 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6831 -0.0076 -1.3749 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.2295 1.3318 -1.0682 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9227 1.9380 0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1578 1.6688 0.2326 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2796 2.7816 1.0118 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4261 3.8905 0.6209 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.2079 5.1959 0.7235 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6973 5.4821 2.0668 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4360 6.6621 2.3192 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.4747 4.6972 3.0123 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2081 3.9320 1.4650 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2530 3.2210 2.5349 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0405 4.6527 1.2231 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1910 4.6735 0.0652 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7711 5.7272 -0.8900 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7620 6.9591 -0.2240 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8035 5.1330 0.4359 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7860 6.2750 1.0178 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6106 4.4479 0.2069 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1006 3.9728 -1.0653 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4301 5.1623 -1.8880 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5526 6.0946 -2.1338 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1238 4.7232 -3.1151 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7042 5.2455 -4.3553 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0608 3.9093 -3.0619 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0939 3.1128 -0.7994 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0074 3.6924 -0.1248 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2816 1.7889 -1.2133 N 0 0 0 0 0 0 0 0 0 0 0 0
11.8560 0.2999 4.8690 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1810 -0.0372 5.4256 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8830 -0.9275 4.0228 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3203 2.0771 4.4030 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3002 1.0538 3.3463 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8455 2.4194 1.9851 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1560 2.0580 3.1103 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4330 -0.2123 2.1647 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6438 1.1290 1.0542 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4902 0.5820 -0.1125 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7971 -0.5839 -0.1445 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8522 -1.7781 -0.1874 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6628 -2.0975 1.3357 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2240 -2.0278 1.4044 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9244 -1.0324 2.6471 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7572 -0.1576 -0.0446 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5655 1.0116 1.0215 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0136 0.5606 2.8511 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1541 -0.6965 1.9421 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5450 2.2713 1.2334 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1032 1.6567 2.0121 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2655 1.1217 -0.7884 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7748 2.0094 -0.4319 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0019 -0.9851 -0.0204 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3179 -1.8614 -1.5247 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4169 -2.1373 -2.4580 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5167 -1.4763 -4.0988 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5543 -3.3665 -4.8559 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1791 -4.9268 -3.4614 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1231 -3.6255 -4.5474 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0474 -0.9864 -5.2533 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1304 -1.3427 -3.6394 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5117 -3.8380 -2.5480 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0209 1.2493 0.3390 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7586 -0.8968 1.9938 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4024 -0.5317 1.1987 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4410 -2.3315 1.4057 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5263 -1.5194 -0.8768 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8191 -0.6122 -1.8130 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2278 0.7674 -0.0634 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5934 0.9016 -1.8488 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2607 1.2791 -2.9488 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1019 -2.0714 -3.5977 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7848 -1.9273 -0.5713 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3491 -3.5757 -1.6609 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5392 -4.3385 -0.6086 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0636 -4.7803 -3.2242 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0845 -3.9254 -1.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9615 -3.1248 0.8791 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9942 -4.4638 2.5942 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3606 -6.4320 1.4934 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3003 -6.1937 -0.4940 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4368 -7.2867 -0.5125 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1011 -6.7945 1.0765 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3242 -5.8047 3.3689 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1368 -4.6716 3.3827 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1609 -0.1974 1.1268 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4334 -0.1833 1.2222 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9351 -1.9021 1.0957 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7582 -3.2062 1.0510 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4108 -1.0436 3.1098 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9355 -1.9578 3.3972 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4919 -3.1424 4.5712 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7734 -2.6790 3.5867 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3561 -0.1075 -2.1930 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4169 2.0158 -1.9275 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1094 1.3428 -0.9591 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4255 2.6065 2.0333 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1270 3.7334 -0.4141 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5417 6.0059 0.3634 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0188 5.1256 -0.0386 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2782 7.4888 1.7066 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1342 6.7692 3.0835 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7003 5.3046 2.0176 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1971 3.7042 -0.4251 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8034 5.5167 -1.1498 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2068 5.7691 -1.8466 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8363 7.6601 -0.9331 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0156 4.2686 1.0829 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9052 3.4719 -1.5952 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2109 5.6874 -1.2606 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1387 6.9760 -2.2343 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4147 5.6296 -5.0047 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2929 5.2510 -4.6241 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1367 1.5148 -1.7882 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
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
17 19 1 0
19 20 1 0
19 21 1 0
21 22 1 0
12 23 1 0
23 24 1 0
23 25 1 0
25 26 1 0
25 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 2 0
30 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
33 36 1 0
36 37 2 0
36 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
40 42 1 0
42 43 2 0
43 44 1 0
44 45 2 0
45 46 1 0
45 47 1 0
47 48 2 0
39 49 1 0
49 50 2 0
49 51 1 0
51 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
52 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
65 67 2 0
63 68 1 0
68 69 2 0
68 70 1 0
70 71 1 0
71 72 1 0
72 73 1 0
71 74 1 0
74 75 2 0
74 76 1 0
76 77 1 0
77 78 1 0
78 79 1 0
78 80 1 0
80 81 1 0
80 82 2 0
77 83 1 0
83 84 2 0
83 85 1 0
21 14 1 0
85 28 1 0
48 42 1 0
1 86 1 0
1 87 1 0
1 88 1 0
2 89 1 0
2 90 1 0
3 91 1 0
3 92 1 0
4 93 1 0
4 94 1 0
5 95 1 0
5 96 1 0
6 97 1 0
6 98 1 0
7 99 1 0
7100 1 0
8101 1 0
8102 1 0
9103 1 0
9104 1 0
10105 1 0
10106 1 0
11107 1 0
11108 1 0
12109 1 1
14110 1 1
16111 1 0
16112 1 0
17113 1 6
18114 1 0
19115 1 6
20116 1 0
21117 1 6
22118 1 0
23119 1 1
24120 1 0
25121 1 1
26122 1 0
27123 1 0
27124 1 0
28125 1 1
29126 1 0
29127 1 0
32128 1 0
33129 1 1
34130 1 0
34131 1 0
35132 1 0
38133 1 0
39134 1 6
40135 1 1
41136 1 0
43137 1 0
44138 1 0
46139 1 0
47140 1 0
48141 1 0
51142 1 0
52143 1 1
53144 1 0
53145 1 0
54146 1 0
54147 1 0
55148 1 0
55149 1 0
58150 1 0
59151 1 0
59152 1 0
62153 1 0
63154 1 6
64155 1 0
64156 1 0
66157 1 0
66158 1 0
70159 1 0
71160 1 6
72161 1 0
72162 1 0
73163 1 0
76164 1 0
77165 1 6
78166 1 1
79167 1 0
81168 1 0
81169 1 0
85170 1 0
M END
3D SDF for NP0011101 (Burkholidine 1215)
Mrv1652307012121363D
170172 0 0 0 0 999 V2000
10.8252 0.0468 4.5251 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3169 1.1693 3.6669 C 0 0 2 0 0 0 0 0 0 0 0 0
11.2587 1.5160 2.5993 C 0 0 1 0 0 0 0 0 0 0 0 0
11.7591 0.5770 1.6078 C 0 0 2 0 0 0 0 0 0 0 0 0
11.0235 -0.1632 0.6203 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0649 -1.2462 0.8154 C 0 0 1 0 0 0 0 0 0 0 0 0
8.8197 -1.0371 1.5654 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9639 0.0798 1.0106 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6979 0.2509 1.8358 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8469 1.3720 1.2728 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3967 1.1473 -0.1055 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5011 -0.0891 -0.3297 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2468 -0.1144 -1.7127 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8521 -1.2244 -2.2998 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9676 -0.7545 -3.0466 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7913 -1.8306 -3.3238 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0395 -2.9931 -3.9226 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1277 -4.0480 -3.0117 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6287 -2.6740 -4.2960 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6012 -1.8488 -5.3926 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9115 -1.9806 -3.1415 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2078 -2.9168 -2.3772 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2456 0.1727 0.4283 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6057 0.0656 1.8314 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1140 -0.7504 0.2574 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5352 -2.0617 0.4697 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1751 -0.6315 -0.8679 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3807 0.6539 -0.9557 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5759 0.5475 -2.1432 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6294 -0.7615 -2.7883 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3787 -1.0422 -3.5432 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6330 -1.7454 -2.6941 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1162 -2.4043 -1.5052 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4541 -3.7939 -1.5364 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8207 -4.5073 -2.6596 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5962 -2.5488 -1.5353 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2223 -1.9442 -2.4591 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3383 -3.3257 -0.5870 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1205 -3.3190 0.8195 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2283 -4.6452 1.5170 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2779 -5.5684 1.0273 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5217 -5.3209 1.4525 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9312 -6.0737 0.3683 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1613 -6.7139 0.3522 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0252 -6.6220 1.4241 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2743 -7.2620 1.4284 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6388 -5.8788 2.5138 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4216 -5.2482 2.5230 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7249 -2.1916 1.5657 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3209 -2.1732 2.7988 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6106 -1.1980 1.1664 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9861 -1.1760 0.8028 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8881 -2.1978 1.4288 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.9074 -2.0431 2.9235 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.7800 -3.0074 3.5741 N 0 0 1 0 0 0 0 0 0 0 0 0
-7.2777 -1.1551 -0.6488 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1642 -2.2225 -1.2938 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6831 -0.0076 -1.3749 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.2295 1.3318 -1.0682 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9227 1.9380 0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1578 1.6688 0.2326 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2796 2.7816 1.0118 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4261 3.8905 0.6209 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.2079 5.1959 0.7235 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6973 5.4821 2.0668 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4360 6.6621 2.3192 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.4747 4.6972 3.0123 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2081 3.9320 1.4650 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2530 3.2210 2.5349 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0405 4.6527 1.2231 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1910 4.6735 0.0652 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7711 5.7272 -0.8900 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7620 6.9591 -0.2240 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8035 5.1330 0.4359 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7860 6.2750 1.0178 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6106 4.4479 0.2069 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1006 3.9728 -1.0653 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4301 5.1623 -1.8880 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5526 6.0946 -2.1338 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1238 4.7232 -3.1151 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7042 5.2455 -4.3553 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0608 3.9093 -3.0619 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0939 3.1128 -0.7994 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0074 3.6924 -0.1248 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2816 1.7889 -1.2133 N 0 0 0 0 0 0 0 0 0 0 0 0
11.8560 0.2999 4.8690 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1810 -0.0372 5.4256 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8830 -0.9275 4.0228 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3203 2.0771 4.4030 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3002 1.0538 3.3463 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8455 2.4194 1.9851 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1560 2.0580 3.1103 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4330 -0.2123 2.1647 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6438 1.1290 1.0542 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4902 0.5820 -0.1125 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7971 -0.5839 -0.1445 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8522 -1.7781 -0.1874 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6628 -2.0975 1.3357 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2240 -2.0278 1.4044 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9244 -1.0324 2.6471 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7572 -0.1576 -0.0446 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5655 1.0116 1.0215 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0136 0.5606 2.8511 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1541 -0.6965 1.9421 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5450 2.2713 1.2334 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1032 1.6567 2.0121 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2655 1.1217 -0.7884 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7748 2.0094 -0.4319 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0019 -0.9851 -0.0204 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3179 -1.8614 -1.5247 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4169 -2.1373 -2.4580 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5167 -1.4763 -4.0988 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5543 -3.3665 -4.8559 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1791 -4.9268 -3.4614 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1231 -3.6255 -4.5474 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0474 -0.9864 -5.2533 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1304 -1.3427 -3.6394 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5117 -3.8380 -2.5480 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0209 1.2493 0.3390 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7586 -0.8968 1.9938 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4024 -0.5317 1.1987 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4410 -2.3315 1.4057 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5263 -1.5194 -0.8768 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8191 -0.6122 -1.8130 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2278 0.7674 -0.0634 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5934 0.9016 -1.8488 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2607 1.2791 -2.9488 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1019 -2.0714 -3.5977 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7848 -1.9273 -0.5713 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3491 -3.5757 -1.6609 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5392 -4.3385 -0.6086 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0636 -4.7803 -3.2242 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0845 -3.9254 -1.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9615 -3.1248 0.8791 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9942 -4.4638 2.5942 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3606 -6.4320 1.4934 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3003 -6.1937 -0.4940 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4368 -7.2867 -0.5125 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1011 -6.7945 1.0765 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3242 -5.8047 3.3689 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1368 -4.6716 3.3827 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1609 -0.1974 1.1268 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4334 -0.1833 1.2222 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9351 -1.9021 1.0957 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7582 -3.2062 1.0510 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4108 -1.0436 3.1098 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9355 -1.9578 3.3972 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4919 -3.1424 4.5712 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7734 -2.6790 3.5867 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3561 -0.1075 -2.1930 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4169 2.0158 -1.9275 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1094 1.3428 -0.9591 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4255 2.6065 2.0333 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1270 3.7334 -0.4141 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5417 6.0059 0.3634 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0188 5.1256 -0.0386 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2782 7.4888 1.7066 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1342 6.7692 3.0835 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7003 5.3046 2.0176 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1971 3.7042 -0.4251 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8034 5.5167 -1.1498 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2068 5.7691 -1.8466 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8363 7.6601 -0.9331 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0156 4.2686 1.0829 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9052 3.4719 -1.5952 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2109 5.6874 -1.2606 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1387 6.9760 -2.2343 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4147 5.6296 -5.0047 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2929 5.2510 -4.6241 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1367 1.5148 -1.7882 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
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
12 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
30 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
33 36 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
40 42 1 0 0 0 0
42 43 2 0 0 0 0
43 44 1 0 0 0 0
44 45 2 0 0 0 0
45 46 1 0 0 0 0
45 47 1 0 0 0 0
47 48 2 0 0 0 0
39 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
53 54 1 0 0 0 0
54 55 1 0 0 0 0
52 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
65 67 2 0 0 0 0
63 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
71 74 1 0 0 0 0
74 75 2 0 0 0 0
74 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
78 80 1 0 0 0 0
80 81 1 0 0 0 0
80 82 2 0 0 0 0
77 83 1 0 0 0 0
83 84 2 0 0 0 0
83 85 1 0 0 0 0
21 14 1 0 0 0 0
85 28 1 0 0 0 0
48 42 1 0 0 0 0
1 86 1 0 0 0 0
1 87 1 0 0 0 0
1 88 1 0 0 0 0
2 89 1 0 0 0 0
2 90 1 0 0 0 0
3 91 1 0 0 0 0
3 92 1 0 0 0 0
4 93 1 0 0 0 0
4 94 1 0 0 0 0
5 95 1 0 0 0 0
5 96 1 0 0 0 0
6 97 1 0 0 0 0
6 98 1 0 0 0 0
7 99 1 0 0 0 0
7100 1 0 0 0 0
8101 1 0 0 0 0
8102 1 0 0 0 0
9103 1 0 0 0 0
9104 1 0 0 0 0
10105 1 0 0 0 0
10106 1 0 0 0 0
11107 1 0 0 0 0
11108 1 0 0 0 0
12109 1 1 0 0 0
14110 1 1 0 0 0
16111 1 0 0 0 0
16112 1 0 0 0 0
17113 1 6 0 0 0
18114 1 0 0 0 0
19115 1 6 0 0 0
20116 1 0 0 0 0
21117 1 6 0 0 0
22118 1 0 0 0 0
23119 1 1 0 0 0
24120 1 0 0 0 0
25121 1 1 0 0 0
26122 1 0 0 0 0
27123 1 0 0 0 0
27124 1 0 0 0 0
28125 1 1 0 0 0
29126 1 0 0 0 0
29127 1 0 0 0 0
32128 1 0 0 0 0
33129 1 1 0 0 0
34130 1 0 0 0 0
34131 1 0 0 0 0
35132 1 0 0 0 0
38133 1 0 0 0 0
39134 1 6 0 0 0
40135 1 1 0 0 0
41136 1 0 0 0 0
43137 1 0 0 0 0
44138 1 0 0 0 0
46139 1 0 0 0 0
47140 1 0 0 0 0
48141 1 0 0 0 0
51142 1 0 0 0 0
52143 1 1 0 0 0
53144 1 0 0 0 0
53145 1 0 0 0 0
54146 1 0 0 0 0
54147 1 0 0 0 0
55148 1 0 0 0 0
55149 1 0 0 0 0
58150 1 0 0 0 0
59151 1 0 0 0 0
59152 1 0 0 0 0
62153 1 0 0 0 0
63154 1 6 0 0 0
64155 1 0 0 0 0
64156 1 0 0 0 0
66157 1 0 0 0 0
66158 1 0 0 0 0
70159 1 0 0 0 0
71160 1 6 0 0 0
72161 1 0 0 0 0
72162 1 0 0 0 0
73163 1 0 0 0 0
76164 1 0 0 0 0
77165 1 6 0 0 0
78166 1 1 0 0 0
79167 1 0 0 0 0
81168 1 0 0 0 0
81169 1 0 0 0 0
85170 1 0 0 0 0
M END
> <DATABASE_ID>
NP0011101
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])[C@@]([H])(O[H])[C@@]1([H])N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@]([H])(N([H])C1=O)C([H])([H])C([H])([H])N([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])O[H])[C@]([H])(O[H])C(=O)N([H])[H])C([H])([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[C@]1([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([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])([H])[H])C([H])([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C52H85N11O22/c1-2-3-4-5-6-7-8-9-10-11-34(85-52-44(76)42(74)33(68)24-84-52)41(73)32(67)18-26-19-36(70)59-30(22-64)48(80)62-38(40(72)25-12-14-27(66)15-13-25)51(83)60-28(16-17-53)46(78)56-21-37(71)58-29(20-35(54)69)47(79)61-31(23-65)49(81)63-39(50(82)57-26)43(75)45(55)77/h12-15,26,28-34,38-44,52,64-68,72-76H,2-11,16-24,53H2,1H3,(H2,54,69)(H2,55,77)(H,56,78)(H,57,82)(H,58,71)(H,59,70)(H,60,83)(H,61,79)(H,62,80)(H,63,81)/t26-,28-,29+,30-,31+,32-,33-,34+,38-,39+,40-,41-,42+,43+,44-,52+/m1/s1
> <INCHI_KEY>
ARGJHMFHVZLKHE-YXCBPLLZSA-N
> <FORMULA>
C52H85N11O22
> <MOLECULAR_WEIGHT>
1216.307
> <EXACT_MASS>
1215.587063421
> <JCHEM_ACCEPTOR_COUNT>
23
> <JCHEM_ATOM_COUNT>
170
> <JCHEM_AVERAGE_POLARIZABILITY>
122.50182360530584
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
21
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-[(3S,6S,9S,15R,18R,21R,25R)-15-(2-aminoethyl)-9-(carbamoylmethyl)-25-[(2R,3R,4S)-2,3-dihydroxy-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}pentadecyl]-18-[(R)-hydroxy(4-hydroxyphenyl)methyl]-6,21-bis(hydroxymethyl)-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octaazacyclopentacosan-3-yl]-2-hydroxyacetamide
> <ALOGPS_LOGP>
-1.69
> <JCHEM_LOGP>
-10.318607867068893
> <ALOGPS_LOGS>
-2.83
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
11.01297560812627
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.195489786965043
> <JCHEM_PKA_STRONGEST_BASIC>
9.787569115588122
> <JCHEM_POLAR_SURFACE_AREA>
565.7599999999999
> <JCHEM_REFRACTIVITY>
289.6611000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
26
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.80e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(3S,6S,9S,15R,18R,21R,25R)-15-(2-aminoethyl)-9-(carbamoylmethyl)-25-[(2R,3R,4S)-2,3-dihydroxy-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}pentadecyl]-18-[(R)-hydroxy(4-hydroxyphenyl)methyl]-6,21-bis(hydroxymethyl)-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octaazacyclopentacosan-3-yl]-2-hydroxyacetamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0011101 (Burkholidine 1215)
RDKit 3D
170172 0 0 0 0 0 0 0 0999 V2000
10.8252 0.0468 4.5251 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3169 1.1693 3.6669 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2587 1.5160 2.5993 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7591 0.5770 1.6078 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0235 -0.1632 0.6203 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0649 -1.2462 0.8154 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8197 -1.0371 1.5654 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9639 0.0798 1.0106 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6979 0.2509 1.8358 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8469 1.3720 1.2728 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3967 1.1473 -0.1055 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5011 -0.0891 -0.3297 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2468 -0.1144 -1.7127 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8521 -1.2244 -2.2998 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9676 -0.7545 -3.0466 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7913 -1.8306 -3.3238 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0395 -2.9931 -3.9226 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1277 -4.0480 -3.0117 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6287 -2.6740 -4.2960 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6012 -1.8488 -5.3926 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9115 -1.9806 -3.1415 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2078 -2.9168 -2.3772 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2456 0.1727 0.4283 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6057 0.0656 1.8314 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1140 -0.7504 0.2574 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5352 -2.0617 0.4697 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1751 -0.6315 -0.8679 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3807 0.6539 -0.9557 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5759 0.5475 -2.1432 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6294 -0.7615 -2.7883 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3787 -1.0422 -3.5432 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6330 -1.7454 -2.6941 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1162 -2.4043 -1.5052 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4541 -3.7939 -1.5364 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8207 -4.5073 -2.6596 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5962 -2.5488 -1.5353 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2223 -1.9442 -2.4591 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3383 -3.3257 -0.5870 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1205 -3.3190 0.8195 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2283 -4.6452 1.5170 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2779 -5.5684 1.0273 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5217 -5.3209 1.4525 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9312 -6.0737 0.3683 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1613 -6.7139 0.3522 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0252 -6.6220 1.4241 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2743 -7.2620 1.4284 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6388 -5.8788 2.5138 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4216 -5.2482 2.5230 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7249 -2.1916 1.5657 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3209 -2.1732 2.7988 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6106 -1.1980 1.1664 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9861 -1.1760 0.8028 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8881 -2.1978 1.4288 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9074 -2.0431 2.9235 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7800 -3.0074 3.5741 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.2777 -1.1551 -0.6488 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1642 -2.2225 -1.2938 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6831 -0.0076 -1.3749 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.2295 1.3318 -1.0682 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9227 1.9380 0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1578 1.6688 0.2326 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2796 2.7816 1.0118 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4261 3.8905 0.6209 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.2079 5.1959 0.7235 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6973 5.4821 2.0668 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4360 6.6621 2.3192 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.4747 4.6972 3.0123 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2081 3.9320 1.4650 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2530 3.2210 2.5349 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0405 4.6527 1.2231 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1910 4.6735 0.0652 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7711 5.7272 -0.8900 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7620 6.9591 -0.2240 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8035 5.1330 0.4359 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7860 6.2750 1.0178 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6106 4.4479 0.2069 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1006 3.9728 -1.0653 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4301 5.1623 -1.8880 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5526 6.0946 -2.1338 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1238 4.7232 -3.1151 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7042 5.2455 -4.3553 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0608 3.9093 -3.0619 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0939 3.1128 -0.7994 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0074 3.6924 -0.1248 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2816 1.7889 -1.2133 N 0 0 0 0 0 0 0 0 0 0 0 0
11.8560 0.2999 4.8690 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1810 -0.0372 5.4256 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8830 -0.9275 4.0228 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3203 2.0771 4.4030 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3002 1.0538 3.3463 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8455 2.4194 1.9851 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1560 2.0580 3.1103 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4330 -0.2123 2.1647 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6438 1.1290 1.0542 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4902 0.5820 -0.1125 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7971 -0.5839 -0.1445 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8522 -1.7781 -0.1874 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6628 -2.0975 1.3357 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2240 -2.0278 1.4044 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9244 -1.0324 2.6471 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7572 -0.1576 -0.0446 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5655 1.0116 1.0215 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0136 0.5606 2.8511 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1541 -0.6965 1.9421 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5450 2.2713 1.2334 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1032 1.6567 2.0121 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2655 1.1217 -0.7884 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7748 2.0094 -0.4319 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0019 -0.9851 -0.0204 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3179 -1.8614 -1.5247 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4169 -2.1373 -2.4580 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5167 -1.4763 -4.0988 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5543 -3.3665 -4.8559 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1791 -4.9268 -3.4614 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1231 -3.6255 -4.5474 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0474 -0.9864 -5.2533 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1304 -1.3427 -3.6394 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5117 -3.8380 -2.5480 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0209 1.2493 0.3390 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7586 -0.8968 1.9938 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4024 -0.5317 1.1987 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4410 -2.3315 1.4057 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5263 -1.5194 -0.8768 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8191 -0.6122 -1.8130 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2278 0.7674 -0.0634 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5934 0.9016 -1.8488 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2607 1.2791 -2.9488 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1019 -2.0714 -3.5977 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7848 -1.9273 -0.5713 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3491 -3.5757 -1.6609 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5392 -4.3385 -0.6086 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0636 -4.7803 -3.2242 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0845 -3.9254 -1.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9615 -3.1248 0.8791 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9942 -4.4638 2.5942 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3606 -6.4320 1.4934 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3003 -6.1937 -0.4940 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4368 -7.2867 -0.5125 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1011 -6.7945 1.0765 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3242 -5.8047 3.3689 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1368 -4.6716 3.3827 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1609 -0.1974 1.1268 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4334 -0.1833 1.2222 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9351 -1.9021 1.0957 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7582 -3.2062 1.0510 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4108 -1.0436 3.1098 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9355 -1.9578 3.3972 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4919 -3.1424 4.5712 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7734 -2.6790 3.5867 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3561 -0.1075 -2.1930 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4169 2.0158 -1.9275 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1094 1.3428 -0.9591 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4255 2.6065 2.0333 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1270 3.7334 -0.4141 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5417 6.0059 0.3634 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0188 5.1256 -0.0386 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2782 7.4888 1.7066 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1342 6.7692 3.0835 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7003 5.3046 2.0176 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1971 3.7042 -0.4251 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8034 5.5167 -1.1498 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2068 5.7691 -1.8466 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8363 7.6601 -0.9331 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0156 4.2686 1.0829 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9052 3.4719 -1.5952 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2109 5.6874 -1.2606 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1387 6.9760 -2.2343 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4147 5.6296 -5.0047 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2929 5.2510 -4.6241 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1367 1.5148 -1.7882 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
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
17 19 1 0
19 20 1 0
19 21 1 0
21 22 1 0
12 23 1 0
23 24 1 0
23 25 1 0
25 26 1 0
25 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 2 0
30 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
33 36 1 0
36 37 2 0
36 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
40 42 1 0
42 43 2 0
43 44 1 0
44 45 2 0
45 46 1 0
45 47 1 0
47 48 2 0
39 49 1 0
49 50 2 0
49 51 1 0
51 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
52 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
65 67 2 0
63 68 1 0
68 69 2 0
68 70 1 0
70 71 1 0
71 72 1 0
72 73 1 0
71 74 1 0
74 75 2 0
74 76 1 0
76 77 1 0
77 78 1 0
78 79 1 0
78 80 1 0
80 81 1 0
80 82 2 0
77 83 1 0
83 84 2 0
83 85 1 0
21 14 1 0
85 28 1 0
48 42 1 0
1 86 1 0
1 87 1 0
1 88 1 0
2 89 1 0
2 90 1 0
3 91 1 0
3 92 1 0
4 93 1 0
4 94 1 0
5 95 1 0
5 96 1 0
6 97 1 0
6 98 1 0
7 99 1 0
7100 1 0
8101 1 0
8102 1 0
9103 1 0
9104 1 0
10105 1 0
10106 1 0
11107 1 0
11108 1 0
12109 1 1
14110 1 1
16111 1 0
16112 1 0
17113 1 6
18114 1 0
19115 1 6
20116 1 0
21117 1 6
22118 1 0
23119 1 1
24120 1 0
25121 1 1
26122 1 0
27123 1 0
27124 1 0
28125 1 1
29126 1 0
29127 1 0
32128 1 0
33129 1 1
34130 1 0
34131 1 0
35132 1 0
38133 1 0
39134 1 6
40135 1 1
41136 1 0
43137 1 0
44138 1 0
46139 1 0
47140 1 0
48141 1 0
51142 1 0
52143 1 1
53144 1 0
53145 1 0
54146 1 0
54147 1 0
55148 1 0
55149 1 0
58150 1 0
59151 1 0
59152 1 0
62153 1 0
63154 1 6
64155 1 0
64156 1 0
66157 1 0
66158 1 0
70159 1 0
71160 1 6
72161 1 0
72162 1 0
73163 1 0
76164 1 0
77165 1 6
78166 1 1
79167 1 0
81168 1 0
81169 1 0
85170 1 0
M END
PDB for NP0011101 (Burkholidine 1215)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 10.825 0.047 4.525 0.00 0.00 C+0 HETATM 2 C UNK 0 10.317 1.169 3.667 0.00 0.00 C+0 HETATM 3 C UNK 0 11.259 1.516 2.599 0.00 0.00 C+0 HETATM 4 C UNK 0 11.759 0.577 1.608 0.00 0.00 C+0 HETATM 5 C UNK 0 11.024 -0.163 0.620 0.00 0.00 C+0 HETATM 6 C UNK 0 10.065 -1.246 0.815 0.00 0.00 C+0 HETATM 7 C UNK 0 8.820 -1.037 1.565 0.00 0.00 C+0 HETATM 8 C UNK 0 7.964 0.080 1.011 0.00 0.00 C+0 HETATM 9 C UNK 0 6.698 0.251 1.836 0.00 0.00 C+0 HETATM 10 C UNK 0 5.847 1.372 1.273 0.00 0.00 C+0 HETATM 11 C UNK 0 5.397 1.147 -0.106 0.00 0.00 C+0 HETATM 12 C UNK 0 4.501 -0.089 -0.330 0.00 0.00 C+0 HETATM 13 O UNK 0 4.247 -0.114 -1.713 0.00 0.00 O+0 HETATM 14 C UNK 0 4.852 -1.224 -2.300 0.00 0.00 C+0 HETATM 15 O UNK 0 5.968 -0.755 -3.047 0.00 0.00 O+0 HETATM 16 C UNK 0 6.791 -1.831 -3.324 0.00 0.00 C+0 HETATM 17 C UNK 0 6.040 -2.993 -3.923 0.00 0.00 C+0 HETATM 18 O UNK 0 6.128 -4.048 -3.012 0.00 0.00 O+0 HETATM 19 C UNK 0 4.629 -2.674 -4.296 0.00 0.00 C+0 HETATM 20 O UNK 0 4.601 -1.849 -5.393 0.00 0.00 O+0 HETATM 21 C UNK 0 3.912 -1.981 -3.142 0.00 0.00 C+0 HETATM 22 O UNK 0 3.208 -2.917 -2.377 0.00 0.00 O+0 HETATM 23 C UNK 0 3.246 0.173 0.428 0.00 0.00 C+0 HETATM 24 O UNK 0 3.606 0.066 1.831 0.00 0.00 O+0 HETATM 25 C UNK 0 2.114 -0.750 0.257 0.00 0.00 C+0 HETATM 26 O UNK 0 2.535 -2.062 0.470 0.00 0.00 O+0 HETATM 27 C UNK 0 1.175 -0.632 -0.868 0.00 0.00 C+0 HETATM 28 C UNK 0 0.381 0.654 -0.956 0.00 0.00 C+0 HETATM 29 C UNK 0 -0.576 0.548 -2.143 0.00 0.00 C+0 HETATM 30 C UNK 0 -0.629 -0.762 -2.788 0.00 0.00 C+0 HETATM 31 O UNK 0 0.379 -1.042 -3.543 0.00 0.00 O+0 HETATM 32 N UNK 0 -1.633 -1.745 -2.694 0.00 0.00 N+0 HETATM 33 C UNK 0 -2.116 -2.404 -1.505 0.00 0.00 C+0 HETATM 34 C UNK 0 -1.454 -3.794 -1.536 0.00 0.00 C+0 HETATM 35 O UNK 0 -1.821 -4.507 -2.660 0.00 0.00 O+0 HETATM 36 C UNK 0 -3.596 -2.549 -1.535 0.00 0.00 C+0 HETATM 37 O UNK 0 -4.222 -1.944 -2.459 0.00 0.00 O+0 HETATM 38 N UNK 0 -4.338 -3.326 -0.587 0.00 0.00 N+0 HETATM 39 C UNK 0 -4.120 -3.319 0.820 0.00 0.00 C+0 HETATM 40 C UNK 0 -4.228 -4.645 1.517 0.00 0.00 C+0 HETATM 41 O UNK 0 -3.278 -5.568 1.027 0.00 0.00 O+0 HETATM 42 C UNK 0 -5.522 -5.321 1.452 0.00 0.00 C+0 HETATM 43 C UNK 0 -5.931 -6.074 0.368 0.00 0.00 C+0 HETATM 44 C UNK 0 -7.161 -6.714 0.352 0.00 0.00 C+0 HETATM 45 C UNK 0 -8.025 -6.622 1.424 0.00 0.00 C+0 HETATM 46 O UNK 0 -9.274 -7.262 1.428 0.00 0.00 O+0 HETATM 47 C UNK 0 -7.639 -5.879 2.514 0.00 0.00 C+0 HETATM 48 C UNK 0 -6.422 -5.248 2.523 0.00 0.00 C+0 HETATM 49 C UNK 0 -4.725 -2.192 1.566 0.00 0.00 C+0 HETATM 50 O UNK 0 -4.321 -2.173 2.799 0.00 0.00 O+0 HETATM 51 N UNK 0 -5.611 -1.198 1.166 0.00 0.00 N+0 HETATM 52 C UNK 0 -6.986 -1.176 0.803 0.00 0.00 C+0 HETATM 53 C UNK 0 -7.888 -2.198 1.429 0.00 0.00 C+0 HETATM 54 C UNK 0 -7.907 -2.043 2.924 0.00 0.00 C+0 HETATM 55 N UNK 0 -8.780 -3.007 3.574 0.00 0.00 N+0 HETATM 56 C UNK 0 -7.278 -1.155 -0.649 0.00 0.00 C+0 HETATM 57 O UNK 0 -7.164 -2.223 -1.294 0.00 0.00 O+0 HETATM 58 N UNK 0 -7.683 -0.008 -1.375 0.00 0.00 N+0 HETATM 59 C UNK 0 -7.229 1.332 -1.068 0.00 0.00 C+0 HETATM 60 C UNK 0 -7.923 1.938 0.088 0.00 0.00 C+0 HETATM 61 O UNK 0 -9.158 1.669 0.233 0.00 0.00 O+0 HETATM 62 N UNK 0 -7.280 2.782 1.012 0.00 0.00 N+0 HETATM 63 C UNK 0 -6.426 3.890 0.621 0.00 0.00 C+0 HETATM 64 C UNK 0 -7.208 5.196 0.724 0.00 0.00 C+0 HETATM 65 C UNK 0 -7.697 5.482 2.067 0.00 0.00 C+0 HETATM 66 N UNK 0 -8.436 6.662 2.319 0.00 0.00 N+0 HETATM 67 O UNK 0 -7.475 4.697 3.012 0.00 0.00 O+0 HETATM 68 C UNK 0 -5.208 3.932 1.465 0.00 0.00 C+0 HETATM 69 O UNK 0 -5.253 3.221 2.535 0.00 0.00 O+0 HETATM 70 N UNK 0 -4.040 4.653 1.223 0.00 0.00 N+0 HETATM 71 C UNK 0 -3.191 4.673 0.065 0.00 0.00 C+0 HETATM 72 C UNK 0 -3.771 5.727 -0.890 0.00 0.00 C+0 HETATM 73 O UNK 0 -3.762 6.959 -0.224 0.00 0.00 O+0 HETATM 74 C UNK 0 -1.804 5.133 0.436 0.00 0.00 C+0 HETATM 75 O UNK 0 -1.786 6.275 1.018 0.00 0.00 O+0 HETATM 76 N UNK 0 -0.611 4.448 0.207 0.00 0.00 N+0 HETATM 77 C UNK 0 -0.101 3.973 -1.065 0.00 0.00 C+0 HETATM 78 C UNK 0 0.430 5.162 -1.888 0.00 0.00 C+0 HETATM 79 O UNK 0 -0.553 6.095 -2.134 0.00 0.00 O+0 HETATM 80 C UNK 0 1.124 4.723 -3.115 0.00 0.00 C+0 HETATM 81 N UNK 0 0.704 5.245 -4.355 0.00 0.00 N+0 HETATM 82 O UNK 0 2.061 3.909 -3.062 0.00 0.00 O+0 HETATM 83 C UNK 0 1.094 3.113 -0.799 0.00 0.00 C+0 HETATM 84 O UNK 0 2.007 3.692 -0.125 0.00 0.00 O+0 HETATM 85 N UNK 0 1.282 1.789 -1.213 0.00 0.00 N+0 HETATM 86 H UNK 0 11.856 0.300 4.869 0.00 0.00 H+0 HETATM 87 H UNK 0 10.181 -0.037 5.426 0.00 0.00 H+0 HETATM 88 H UNK 0 10.883 -0.928 4.023 0.00 0.00 H+0 HETATM 89 H UNK 0 10.320 2.077 4.403 0.00 0.00 H+0 HETATM 90 H UNK 0 9.300 1.054 3.346 0.00 0.00 H+0 HETATM 91 H UNK 0 10.845 2.419 1.985 0.00 0.00 H+0 HETATM 92 H UNK 0 12.156 2.058 3.110 0.00 0.00 H+0 HETATM 93 H UNK 0 12.433 -0.212 2.165 0.00 0.00 H+0 HETATM 94 H UNK 0 12.644 1.129 1.054 0.00 0.00 H+0 HETATM 95 H UNK 0 10.490 0.582 -0.113 0.00 0.00 H+0 HETATM 96 H UNK 0 11.797 -0.584 -0.145 0.00 0.00 H+0 HETATM 97 H UNK 0 9.852 -1.778 -0.187 0.00 0.00 H+0 HETATM 98 H UNK 0 10.663 -2.098 1.336 0.00 0.00 H+0 HETATM 99 H UNK 0 8.224 -2.028 1.404 0.00 0.00 H+0 HETATM 100 H UNK 0 8.924 -1.032 2.647 0.00 0.00 H+0 HETATM 101 H UNK 0 7.757 -0.158 -0.045 0.00 0.00 H+0 HETATM 102 H UNK 0 8.566 1.012 1.022 0.00 0.00 H+0 HETATM 103 H UNK 0 7.014 0.561 2.851 0.00 0.00 H+0 HETATM 104 H UNK 0 6.154 -0.697 1.942 0.00 0.00 H+0 HETATM 105 H UNK 0 6.545 2.271 1.233 0.00 0.00 H+0 HETATM 106 H UNK 0 5.103 1.657 2.012 0.00 0.00 H+0 HETATM 107 H UNK 0 6.266 1.122 -0.788 0.00 0.00 H+0 HETATM 108 H UNK 0 4.775 2.009 -0.432 0.00 0.00 H+0 HETATM 109 H UNK 0 5.002 -0.985 -0.020 0.00 0.00 H+0 HETATM 110 H UNK 0 5.318 -1.861 -1.525 0.00 0.00 H+0 HETATM 111 H UNK 0 7.417 -2.137 -2.458 0.00 0.00 H+0 HETATM 112 H UNK 0 7.517 -1.476 -4.099 0.00 0.00 H+0 HETATM 113 H UNK 0 6.554 -3.366 -4.856 0.00 0.00 H+0 HETATM 114 H UNK 0 6.179 -4.927 -3.461 0.00 0.00 H+0 HETATM 115 H UNK 0 4.123 -3.626 -4.547 0.00 0.00 H+0 HETATM 116 H UNK 0 5.047 -0.986 -5.253 0.00 0.00 H+0 HETATM 117 H UNK 0 3.130 -1.343 -3.639 0.00 0.00 H+0 HETATM 118 H UNK 0 3.512 -3.838 -2.548 0.00 0.00 H+0 HETATM 119 H UNK 0 3.021 1.249 0.339 0.00 0.00 H+0 HETATM 120 H UNK 0 3.759 -0.897 1.994 0.00 0.00 H+0 HETATM 121 H UNK 0 1.402 -0.532 1.199 0.00 0.00 H+0 HETATM 122 H UNK 0 2.441 -2.332 1.406 0.00 0.00 H+0 HETATM 123 H UNK 0 0.526 -1.519 -0.877 0.00 0.00 H+0 HETATM 124 H UNK 0 1.819 -0.612 -1.813 0.00 0.00 H+0 HETATM 125 H UNK 0 -0.228 0.767 -0.063 0.00 0.00 H+0 HETATM 126 H UNK 0 -1.593 0.902 -1.849 0.00 0.00 H+0 HETATM 127 H UNK 0 -0.261 1.279 -2.949 0.00 0.00 H+0 HETATM 128 H UNK 0 -2.102 -2.071 -3.598 0.00 0.00 H+0 HETATM 129 H UNK 0 -1.785 -1.927 -0.571 0.00 0.00 H+0 HETATM 130 H UNK 0 -0.349 -3.576 -1.661 0.00 0.00 H+0 HETATM 131 H UNK 0 -1.539 -4.338 -0.609 0.00 0.00 H+0 HETATM 132 H UNK 0 -1.064 -4.780 -3.224 0.00 0.00 H+0 HETATM 133 H UNK 0 -5.085 -3.925 -1.003 0.00 0.00 H+0 HETATM 134 H UNK 0 -2.962 -3.125 0.879 0.00 0.00 H+0 HETATM 135 H UNK 0 -3.994 -4.464 2.594 0.00 0.00 H+0 HETATM 136 H UNK 0 -3.361 -6.432 1.493 0.00 0.00 H+0 HETATM 137 H UNK 0 -5.300 -6.194 -0.494 0.00 0.00 H+0 HETATM 138 H UNK 0 -7.437 -7.287 -0.513 0.00 0.00 H+0 HETATM 139 H UNK 0 -10.101 -6.795 1.077 0.00 0.00 H+0 HETATM 140 H UNK 0 -8.324 -5.805 3.369 0.00 0.00 H+0 HETATM 141 H UNK 0 -6.137 -4.672 3.383 0.00 0.00 H+0 HETATM 142 H UNK 0 -5.161 -0.197 1.127 0.00 0.00 H+0 HETATM 143 H UNK 0 -7.433 -0.183 1.222 0.00 0.00 H+0 HETATM 144 H UNK 0 -8.935 -1.902 1.096 0.00 0.00 H+0 HETATM 145 H UNK 0 -7.758 -3.206 1.051 0.00 0.00 H+0 HETATM 146 H UNK 0 -8.411 -1.044 3.110 0.00 0.00 H+0 HETATM 147 H UNK 0 -6.936 -1.958 3.397 0.00 0.00 H+0 HETATM 148 H UNK 0 -8.492 -3.142 4.571 0.00 0.00 H+0 HETATM 149 H UNK 0 -9.773 -2.679 3.587 0.00 0.00 H+0 HETATM 150 H UNK 0 -8.356 -0.108 -2.193 0.00 0.00 H+0 HETATM 151 H UNK 0 -7.417 2.016 -1.928 0.00 0.00 H+0 HETATM 152 H UNK 0 -6.109 1.343 -0.959 0.00 0.00 H+0 HETATM 153 H UNK 0 -7.426 2.607 2.033 0.00 0.00 H+0 HETATM 154 H UNK 0 -6.127 3.733 -0.414 0.00 0.00 H+0 HETATM 155 H UNK 0 -6.542 6.006 0.363 0.00 0.00 H+0 HETATM 156 H UNK 0 -8.019 5.126 -0.039 0.00 0.00 H+0 HETATM 157 H UNK 0 -8.278 7.489 1.707 0.00 0.00 H+0 HETATM 158 H UNK 0 -9.134 6.769 3.083 0.00 0.00 H+0 HETATM 159 H UNK 0 -3.700 5.305 2.018 0.00 0.00 H+0 HETATM 160 H UNK 0 -3.197 3.704 -0.425 0.00 0.00 H+0 HETATM 161 H UNK 0 -4.803 5.517 -1.150 0.00 0.00 H+0 HETATM 162 H UNK 0 -3.207 5.769 -1.847 0.00 0.00 H+0 HETATM 163 H UNK 0 -3.836 7.660 -0.933 0.00 0.00 H+0 HETATM 164 H UNK 0 -0.016 4.269 1.083 0.00 0.00 H+0 HETATM 165 H UNK 0 -0.905 3.472 -1.595 0.00 0.00 H+0 HETATM 166 H UNK 0 1.211 5.687 -1.261 0.00 0.00 H+0 HETATM 167 H UNK 0 -0.139 6.976 -2.234 0.00 0.00 H+0 HETATM 168 H UNK 0 1.415 5.630 -5.005 0.00 0.00 H+0 HETATM 169 H UNK 0 -0.293 5.251 -4.624 0.00 0.00 H+0 HETATM 170 H UNK 0 2.137 1.515 -1.788 0.00 0.00 H+0 CONECT 1 2 86 87 88 CONECT 2 1 3 89 90 CONECT 3 2 4 91 92 CONECT 4 3 5 93 94 CONECT 5 4 6 95 96 CONECT 6 5 7 97 98 CONECT 7 6 8 99 100 CONECT 8 7 9 101 102 CONECT 9 8 10 103 104 CONECT 10 9 11 105 106 CONECT 11 10 12 107 108 CONECT 12 11 13 23 109 CONECT 13 12 14 CONECT 14 13 15 21 110 CONECT 15 14 16 CONECT 16 15 17 111 112 CONECT 17 16 18 19 113 CONECT 18 17 114 CONECT 19 17 20 21 115 CONECT 20 19 116 CONECT 21 19 22 14 117 CONECT 22 21 118 CONECT 23 12 24 25 119 CONECT 24 23 120 CONECT 25 23 26 27 121 CONECT 26 25 122 CONECT 27 25 28 123 124 CONECT 28 27 29 85 125 CONECT 29 28 30 126 127 CONECT 30 29 31 32 CONECT 31 30 CONECT 32 30 33 128 CONECT 33 32 34 36 129 CONECT 34 33 35 130 131 CONECT 35 34 132 CONECT 36 33 37 38 CONECT 37 36 CONECT 38 36 39 133 CONECT 39 38 40 49 134 CONECT 40 39 41 42 135 CONECT 41 40 136 CONECT 42 40 43 48 CONECT 43 42 44 137 CONECT 44 43 45 138 CONECT 45 44 46 47 CONECT 46 45 139 CONECT 47 45 48 140 CONECT 48 47 42 141 CONECT 49 39 50 51 CONECT 50 49 CONECT 51 49 52 142 CONECT 52 51 53 56 143 CONECT 53 52 54 144 145 CONECT 54 53 55 146 147 CONECT 55 54 148 149 CONECT 56 52 57 58 CONECT 57 56 CONECT 58 56 59 150 CONECT 59 58 60 151 152 CONECT 60 59 61 62 CONECT 61 60 CONECT 62 60 63 153 CONECT 63 62 64 68 154 CONECT 64 63 65 155 156 CONECT 65 64 66 67 CONECT 66 65 157 158 CONECT 67 65 CONECT 68 63 69 70 CONECT 69 68 CONECT 70 68 71 159 CONECT 71 70 72 74 160 CONECT 72 71 73 161 162 CONECT 73 72 163 CONECT 74 71 75 76 CONECT 75 74 CONECT 76 74 77 164 CONECT 77 76 78 83 165 CONECT 78 77 79 80 166 CONECT 79 78 167 CONECT 80 78 81 82 CONECT 81 80 168 169 CONECT 82 80 CONECT 83 77 84 85 CONECT 84 83 CONECT 85 83 28 170 CONECT 86 1 CONECT 87 1 CONECT 88 1 CONECT 89 2 CONECT 90 2 CONECT 91 3 CONECT 92 3 CONECT 93 4 CONECT 94 4 CONECT 95 5 CONECT 96 5 CONECT 97 6 CONECT 98 6 CONECT 99 7 CONECT 100 7 CONECT 101 8 CONECT 102 8 CONECT 103 9 CONECT 104 9 CONECT 105 10 CONECT 106 10 CONECT 107 11 CONECT 108 11 CONECT 109 12 CONECT 110 14 CONECT 111 16 CONECT 112 16 CONECT 113 17 CONECT 114 18 CONECT 115 19 CONECT 116 20 CONECT 117 21 CONECT 118 22 CONECT 119 23 CONECT 120 24 CONECT 121 25 CONECT 122 26 CONECT 123 27 CONECT 124 27 CONECT 125 28 CONECT 126 29 CONECT 127 29 CONECT 128 32 CONECT 129 33 CONECT 130 34 CONECT 131 34 CONECT 132 35 CONECT 133 38 CONECT 134 39 CONECT 135 40 CONECT 136 41 CONECT 137 43 CONECT 138 44 CONECT 139 46 CONECT 140 47 CONECT 141 48 CONECT 142 51 CONECT 143 52 CONECT 144 53 CONECT 145 53 CONECT 146 54 CONECT 147 54 CONECT 148 55 CONECT 149 55 CONECT 150 58 CONECT 151 59 CONECT 152 59 CONECT 153 62 CONECT 154 63 CONECT 155 64 CONECT 156 64 CONECT 157 66 CONECT 158 66 CONECT 159 70 CONECT 160 71 CONECT 161 72 CONECT 162 72 CONECT 163 73 CONECT 164 76 CONECT 165 77 CONECT 166 78 CONECT 167 79 CONECT 168 81 CONECT 169 81 CONECT 170 85 MASTER 0 0 0 0 0 0 0 0 170 0 344 0 END SMILES for NP0011101 (Burkholidine 1215)[H]OC1=C([H])C([H])=C(C([H])=C1[H])[C@@]([H])(O[H])[C@@]1([H])N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@]([H])(N([H])C1=O)C([H])([H])C([H])([H])N([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])O[H])[C@]([H])(O[H])C(=O)N([H])[H])C([H])([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[C@]1([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([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])([H])[H])C([H])([H])O[H] INCHI for NP0011101 (Burkholidine 1215)InChI=1S/C52H85N11O22/c1-2-3-4-5-6-7-8-9-10-11-34(85-52-44(76)42(74)33(68)24-84-52)41(73)32(67)18-26-19-36(70)59-30(22-64)48(80)62-38(40(72)25-12-14-27(66)15-13-25)51(83)60-28(16-17-53)46(78)56-21-37(71)58-29(20-35(54)69)47(79)61-31(23-65)49(81)63-39(50(82)57-26)43(75)45(55)77/h12-15,26,28-34,38-44,52,64-68,72-76H,2-11,16-24,53H2,1H3,(H2,54,69)(H2,55,77)(H,56,78)(H,57,82)(H,58,71)(H,59,70)(H,60,83)(H,61,79)(H,62,80)(H,63,81)/t26-,28-,29+,30-,31+,32-,33-,34+,38-,39+,40-,41-,42+,43+,44-,52+/m1/s1 3D Structure for NP0011101 (Burkholidine 1215) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C52H85N11O22 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1216.3070 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1215.58706 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-2-[(3S,6S,9S,15R,18R,21R,25R)-15-(2-aminoethyl)-9-(carbamoylmethyl)-25-[(2R,3R,4S)-2,3-dihydroxy-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}pentadecyl]-18-[(R)-hydroxy(4-hydroxyphenyl)methyl]-6,21-bis(hydroxymethyl)-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octaazacyclopentacosan-3-yl]-2-hydroxyacetamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-2-[(3S,6S,9S,15R,18R,21R,25R)-15-(2-aminoethyl)-9-(carbamoylmethyl)-25-[(2R,3R,4S)-2,3-dihydroxy-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}pentadecyl]-18-[(R)-hydroxy(4-hydroxyphenyl)methyl]-6,21-bis(hydroxymethyl)-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octaazacyclopentacosan-3-yl]-2-hydroxyacetamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCCCCC[C@H](O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)C[C@@H]1CC(=O)N[C@H](CO)C(=O)N[C@H]([C@H](O)C2=CC=C(O)C=C2)C(=O)N[C@H](CCN)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@H](O)C(N)=O)C(=O)N1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C52H85N11O22/c1-2-3-4-5-6-7-8-9-10-11-34(85-52-44(76)42(74)33(68)24-84-52)41(73)32(67)18-26-19-36(70)59-30(22-64)48(80)62-38(40(72)25-12-14-27(66)15-13-25)51(83)60-28(16-17-53)46(78)56-21-37(71)58-29(20-35(54)69)47(79)61-31(23-65)49(81)63-39(50(82)57-26)43(75)45(55)77/h12-15,26,28-34,38-44,52,64-68,72-76H,2-11,16-24,53H2,1H3,(H2,54,69)(H2,55,77)(H,56,78)(H,57,82)(H,58,71)(H,59,70)(H,60,83)(H,61,79)(H,62,80)(H,63,81)/t26-,28-,29+,30-,31+,32-,33-,34+,38-,39+,40-,41-,42+,43+,44-,52+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | ARGJHMFHVZLKHE-YXCBPLLZSA-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 | NPA014414 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78440361 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139587097 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
