Showing NP-Card for Sanglifehrin B (NP0001768)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-10-21 16:22:24 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:45:13 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0001768 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Sanglifehrin B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Sanglifehrin B is found in Streptomyces and Streptomyces sp. A92-308110. Based on a literature review very few articles have been published on (3S,6S,9R,10R,11S,12S,13Z,15Z,18S,21S)-18-[(2E,4E,8S,9S)-10-[(2S,3R,6R,9S,11S)-9-ethyl-8-hydroxy-3,5,11-trimethyl-1-oxa-7-azaspiro[5.5]Undeca-4,7-dien-2-yl]-9-hydroxy-8-methyldeca-2,4-dien-2-yl]-5,8,10,12-tetrahydroxy-3-[(2-hydroxyphenyl)methyl]-11-methyl-9-(3-oxobutyl)-6-(propan-2-yl)-19-oxa-1,4,7,25-tetraazabicyclo[19.3.1]Pentacosa-4,7,13,15-tetraene-2,20-dione. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0001768 (Sanglifehrin B)
Mrv1652307012117053D
166170 0 0 0 0 999 V2000
15.8974 -1.9367 -0.5525 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8581 -1.5499 0.4837 C 0 0 1 0 0 0 0 0 0 0 0 0
13.4938 -2.1121 0.1174 C 0 0 1 0 0 0 0 0 0 0 0 0
12.4511 -1.7338 1.1451 C 0 0 1 0 0 0 0 0 0 0 0 0
11.1895 -1.2493 0.5670 C 0 0 2 0 0 0 0 0 0 0 0 0
10.5870 -2.4064 -0.2354 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2729 -0.0753 -0.4071 C 0 0 1 0 0 0 0 0 0 0 0 0
12.4239 -0.3323 -1.2716 N 0 0 0 0 0 0 0 0 0 0 0 0
13.1486 -1.5274 -1.2151 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5162 -2.1224 -2.2741 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1083 -0.1482 -1.1302 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3675 0.9168 -1.4394 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2604 1.0212 -0.3739 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3566 -0.1911 -0.3752 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7242 -0.2862 -1.5827 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4972 -0.1155 0.8410 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6906 1.1622 0.8420 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6956 -1.3302 1.1333 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6988 -1.7735 0.1259 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6398 -0.7627 -0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3656 -1.0684 0.1587 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3508 -0.0701 -0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0753 -0.3234 0.1909 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2506 -1.6209 0.7721 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8857 0.7658 -0.0564 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2020 1.5584 1.1939 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0324 0.8414 2.4632 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6994 1.1962 3.5774 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9100 1.9766 3.5618 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9127 1.7267 2.7410 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2793 0.3391 2.3441 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1195 0.3851 1.2659 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7995 -0.4553 3.5107 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2379 -1.8491 3.4433 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2360 -0.3370 3.8032 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5660 1.0223 3.8162 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1937 -1.0244 2.8573 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4336 -2.4468 3.2353 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.3737 -3.2061 2.3371 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8856 -3.3162 0.9449 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7214 -3.9980 -0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8228 -2.8665 0.6160 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4990 -0.3013 3.0777 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1572 -0.7267 4.1015 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0286 0.7260 2.3225 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.3993 0.7537 0.9096 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.9389 0.6434 0.8796 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.4290 -0.6318 1.5064 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4935 0.8751 -0.4817 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1114 2.0835 0.3247 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1866 3.0836 1.1244 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7775 2.2807 -1.0037 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.7746 1.5513 -1.7470 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.4693 0.6292 -2.7298 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5633 -0.1593 -3.5493 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2034 -1.4290 -3.1407 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3034 -2.1959 -3.8421 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7329 -1.7083 -4.9826 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0763 -0.4443 -5.4128 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0012 0.3398 -4.6935 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2585 1.5730 -5.2412 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8966 2.5573 -2.3704 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4273 3.6865 -2.6665 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5180 2.3970 -2.6754 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7790 3.4894 -3.3486 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6204 3.9189 -2.4710 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1927 2.7634 -1.5741 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4208 1.5023 -2.3480 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8419 1.2337 -2.3512 N 0 0 1 0 0 0 0 0 0 0 0 0
-2.6459 0.3413 -1.8379 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5885 -0.6499 -2.6619 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0655 0.2987 -0.6650 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0691 2.2609 -1.4190 C 0 0 2 0 0 0 0 0 0 0 0 0
10.9421 2.5265 -2.5984 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8796 2.3157 -0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4261 1.2002 0.3062 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2147 1.3465 1.5848 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9187 -1.8009 -0.1907 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6772 -1.3959 -1.4999 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7444 -3.0264 -0.7724 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0985 -1.8466 1.5015 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8413 -0.4183 0.4456 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6070 -3.1983 -0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2049 -2.7205 1.6586 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9392 -1.1465 1.9189 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4546 -1.0520 1.3764 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3961 -3.1363 -0.5171 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1252 -2.0731 -1.1797 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8717 -2.9942 0.3931 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7016 0.4017 -1.9487 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8182 0.8461 -2.4189 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7547 1.1241 0.6210 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7075 1.9441 -0.5619 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0335 -1.0974 -0.2333 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4436 0.5867 -1.9709 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2275 -0.0209 1.7145 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7473 1.0716 1.3840 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6208 1.6242 -0.1685 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2798 1.9301 1.4318 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1592 -1.1382 2.1023 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3971 -2.1722 1.3321 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2086 -2.0596 -0.8305 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2046 -2.6969 0.4678 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8105 0.2080 -0.5671 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1554 -2.0255 0.5664 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6115 0.9083 -0.5424 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0919 -2.3756 -0.0612 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4297 -1.9574 1.5621 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2842 -1.7053 1.1670 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4182 1.4856 -0.7657 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4989 2.4629 1.2597 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1962 2.0462 1.1250 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3448 0.0113 2.5209 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2542 0.8624 4.5045 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0357 2.8044 4.2469 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4794 2.5450 2.3427 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3372 -0.1642 2.0195 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9005 -0.3617 0.6552 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2720 0.0105 4.4093 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4545 -2.4744 4.3230 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1106 -1.7061 3.4841 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3897 -2.3499 2.4650 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4315 -0.7282 4.8105 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7006 1.3576 2.9070 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9358 -0.9450 1.8078 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4972 -3.0751 3.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8885 -2.5375 4.2712 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4640 -4.2749 2.6990 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4157 -2.8247 2.3951 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1016 -3.2187 -0.7883 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5707 -4.4803 0.4325 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1237 -4.7223 -0.6760 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2163 1.6593 2.8085 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9765 -0.0913 0.3616 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3495 1.4808 1.5264 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5184 -0.7031 1.2233 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9244 -1.5140 1.0854 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4201 -0.5390 2.5902 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6194 0.9071 -0.3772 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2672 0.0783 -1.2212 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1991 1.8698 -0.8398 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2962 3.0493 -1.5442 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2152 0.8944 -1.0342 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0659 -0.0705 -2.1054 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2196 1.2017 -3.3190 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6379 -1.8649 -2.2219 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0218 -3.2018 -3.5137 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0061 -2.2747 -5.5808 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6218 -0.0728 -6.3094 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8724 2.2832 -4.9645 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3917 3.1970 -4.3187 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4823 4.3278 -3.4541 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7685 4.2075 -3.0899 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9520 4.8037 -1.8924 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8939 2.7502 -0.7043 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1759 2.9636 -1.2569 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1412 1.6234 -3.4345 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1469 0.9300 -1.4022 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3280 3.0797 -1.3335 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5939 3.3738 -3.2306 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9861 2.8224 -2.2781 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0167 1.6543 -3.2587 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9913 3.2487 0.3702 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2189 2.4262 1.9290 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7459 0.8105 2.4287 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2882 1.1274 1.4273 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
5 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
7 11 1 6 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
14 16 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
22 23 2 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
26 27 1 0 0 0 0
27 28 2 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
35 37 1 0 0 0 0
37 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 2 0 0 0 0
37 43 1 0 0 0 0
43 44 2 0 0 0 0
43 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
47 49 1 0 0 0 0
46 50 1 0 0 0 0
50 51 2 0 0 0 0
50 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
55 56 2 0 0 0 0
56 57 1 0 0 0 0
57 58 2 0 0 0 0
58 59 1 0 0 0 0
59 60 2 0 0 0 0
60 61 1 0 0 0 0
53 62 1 0 0 0 0
62 63 2 0 0 0 0
62 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
68 70 1 0 0 0 0
70 71 2 0 0 0 0
70 72 1 0 0 0 0
12 73 1 0 0 0 0
73 74 1 0 0 0 0
73 75 1 0 0 0 0
75 76 2 0 0 0 0
76 77 1 0 0 0 0
9 3 1 0 0 0 0
72 25 1 0 0 0 0
76 7 1 0 0 0 0
60 55 1 0 0 0 0
69 64 1 0 0 0 0
1 78 1 0 0 0 0
1 79 1 0 0 0 0
1 80 1 0 0 0 0
2 81 1 0 0 0 0
2 82 1 0 0 0 0
3 83 1 6 0 0 0
4 84 1 0 0 0 0
4 85 1 0 0 0 0
5 86 1 1 0 0 0
6 87 1 0 0 0 0
6 88 1 0 0 0 0
6 89 1 0 0 0 0
8 90 1 0 0 0 0
12 91 1 6 0 0 0
13 92 1 0 0 0 0
13 93 1 0 0 0 0
14 94 1 1 0 0 0
15 95 1 0 0 0 0
16 96 1 1 0 0 0
17 97 1 0 0 0 0
17 98 1 0 0 0 0
17 99 1 0 0 0 0
18100 1 0 0 0 0
18101 1 0 0 0 0
19102 1 0 0 0 0
19103 1 0 0 0 0
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21105 1 0 0 0 0
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25110 1 6 0 0 0
26111 1 0 0 0 0
26112 1 0 0 0 0
27113 1 0 0 0 0
28114 1 0 0 0 0
29115 1 0 0 0 0
30116 1 0 0 0 0
31117 1 6 0 0 0
32118 1 0 0 0 0
33119 1 1 0 0 0
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35123 1 1 0 0 0
36124 1 0 0 0 0
37125 1 6 0 0 0
38126 1 0 0 0 0
38127 1 0 0 0 0
39128 1 0 0 0 0
39129 1 0 0 0 0
41130 1 0 0 0 0
41131 1 0 0 0 0
41132 1 0 0 0 0
45133 1 0 0 0 0
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47135 1 1 0 0 0
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48137 1 0 0 0 0
48138 1 0 0 0 0
49139 1 0 0 0 0
49140 1 0 0 0 0
49141 1 0 0 0 0
52142 1 0 0 0 0
53143 1 1 0 0 0
54144 1 0 0 0 0
54145 1 0 0 0 0
56146 1 0 0 0 0
57147 1 0 0 0 0
58148 1 0 0 0 0
59149 1 0 0 0 0
61150 1 0 0 0 0
65151 1 0 0 0 0
65152 1 0 0 0 0
66153 1 0 0 0 0
66154 1 0 0 0 0
67155 1 0 0 0 0
67156 1 0 0 0 0
68157 1 6 0 0 0
69158 1 0 0 0 0
73159 1 1 0 0 0
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74161 1 0 0 0 0
74162 1 0 0 0 0
75163 1 0 0 0 0
77164 1 0 0 0 0
77165 1 0 0 0 0
77166 1 0 0 0 0
M END
3D MOL for NP0001768 (Sanglifehrin B)
RDKit 3D
166170 0 0 0 0 0 0 0 0999 V2000
15.8974 -1.9367 -0.5525 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8581 -1.5499 0.4837 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4938 -2.1121 0.1174 C 0 0 1 0 0 0 0 0 0 0 0 0
12.4511 -1.7338 1.1451 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1895 -1.2493 0.5670 C 0 0 2 0 0 0 0 0 0 0 0 0
10.5870 -2.4064 -0.2354 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2729 -0.0753 -0.4071 C 0 0 1 0 0 0 0 0 0 0 0 0
12.4239 -0.3323 -1.2716 N 0 0 0 0 0 0 0 0 0 0 0 0
13.1486 -1.5274 -1.2151 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5162 -2.1224 -2.2741 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1083 -0.1482 -1.1302 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3675 0.9168 -1.4394 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2604 1.0212 -0.3739 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3566 -0.1911 -0.3752 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7242 -0.2862 -1.5827 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4972 -0.1155 0.8410 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6906 1.1622 0.8420 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6956 -1.3302 1.1333 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6988 -1.7735 0.1259 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6398 -0.7627 -0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3656 -1.0684 0.1587 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3508 -0.0701 -0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0753 -0.3234 0.1909 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2506 -1.6209 0.7721 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8857 0.7658 -0.0564 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2020 1.5584 1.1939 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0324 0.8414 2.4632 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6994 1.1962 3.5774 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9100 1.9766 3.5618 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9127 1.7267 2.7410 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2793 0.3391 2.3441 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1195 0.3851 1.2659 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7995 -0.4553 3.5107 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2379 -1.8491 3.4433 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2360 -0.3370 3.8032 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5660 1.0223 3.8162 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1937 -1.0244 2.8573 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4336 -2.4468 3.2353 C 0 0 0 0 0 0 0 0 0 0 0 0
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-8.7775 2.2807 -1.0037 N 0 0 0 0 0 0 0 0 0 0 0 0
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-2.0655 0.2987 -0.6650 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0691 2.2609 -1.4190 C 0 0 2 0 0 0 0 0 0 0 0 0
10.9421 2.5265 -2.5984 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8796 2.3157 -0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4261 1.2002 0.3062 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2147 1.3465 1.5848 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.4436 0.5867 -1.9709 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.7473 1.0716 1.3840 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6208 1.6242 -0.1685 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2798 1.9301 1.4318 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1592 -1.1382 2.1023 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.8105 0.2080 -0.5671 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1554 -2.0255 0.5664 H 0 0 0 0 0 0 0 0 0 0 0 0
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-9.1016 -3.2187 -0.7883 H 0 0 0 0 0 0 0 0 0 0 0 0
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9.3280 3.0797 -1.3335 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5939 3.3738 -3.2306 H 0 0 0 0 0 0 0 0 0 0 0 0
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12.2189 2.4262 1.9290 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7459 0.8105 2.4287 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2882 1.1274 1.4273 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
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3 4 1 0
4 5 1 0
5 6 1 0
5 7 1 0
7 8 1 0
8 9 1 0
9 10 2 0
7 11 1 6
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
14 16 1 0
16 17 1 0
16 18 1 0
18 19 1 0
19 20 1 0
20 21 2 0
21 22 1 0
22 23 2 0
23 24 1 0
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28 29 1 0
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43 45 1 0
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46 47 1 0
47 48 1 0
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46 50 1 0
50 51 2 0
50 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
55 56 2 0
56 57 1 0
57 58 2 0
58 59 1 0
59 60 2 0
60 61 1 0
53 62 1 0
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64 65 1 0
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67 68 1 0
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76 77 1 0
9 3 1 0
72 25 1 0
76 7 1 0
60 55 1 0
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1 78 1 0
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4 84 1 0
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12 91 1 6
13 92 1 0
13 93 1 0
14 94 1 1
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18100 1 0
18101 1 0
19102 1 0
19103 1 0
20104 1 0
21105 1 0
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24107 1 0
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25110 1 6
26111 1 0
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27113 1 0
28114 1 0
29115 1 0
30116 1 0
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32118 1 0
33119 1 1
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34121 1 0
34122 1 0
35123 1 1
36124 1 0
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38126 1 0
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41130 1 0
41131 1 0
41132 1 0
45133 1 0
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69158 1 0
73159 1 1
74160 1 0
74161 1 0
74162 1 0
75163 1 0
77164 1 0
77165 1 0
77166 1 0
M END
3D SDF for NP0001768 (Sanglifehrin B)
Mrv1652307012117053D
166170 0 0 0 0 999 V2000
15.8974 -1.9367 -0.5525 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8581 -1.5499 0.4837 C 0 0 1 0 0 0 0 0 0 0 0 0
13.4938 -2.1121 0.1174 C 0 0 1 0 0 0 0 0 0 0 0 0
12.4511 -1.7338 1.1451 C 0 0 1 0 0 0 0 0 0 0 0 0
11.1895 -1.2493 0.5670 C 0 0 2 0 0 0 0 0 0 0 0 0
10.5870 -2.4064 -0.2354 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2729 -0.0753 -0.4071 C 0 0 1 0 0 0 0 0 0 0 0 0
12.4239 -0.3323 -1.2716 N 0 0 0 0 0 0 0 0 0 0 0 0
13.1486 -1.5274 -1.2151 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5162 -2.1224 -2.2741 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1083 -0.1482 -1.1302 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3675 0.9168 -1.4394 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2604 1.0212 -0.3739 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3566 -0.1911 -0.3752 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7242 -0.2862 -1.5827 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4972 -0.1155 0.8410 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6906 1.1622 0.8420 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6956 -1.3302 1.1333 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6988 -1.7735 0.1259 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6398 -0.7627 -0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3656 -1.0684 0.1587 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3508 -0.0701 -0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0753 -0.3234 0.1909 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2506 -1.6209 0.7721 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8857 0.7658 -0.0564 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2020 1.5584 1.1939 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0324 0.8414 2.4632 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6994 1.1962 3.5774 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9100 1.9766 3.5618 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9127 1.7267 2.7410 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2793 0.3391 2.3441 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1195 0.3851 1.2659 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7995 -0.4553 3.5107 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2379 -1.8491 3.4433 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2360 -0.3370 3.8032 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5660 1.0223 3.8162 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1937 -1.0244 2.8573 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4336 -2.4468 3.2353 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.3737 -3.2061 2.3371 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8856 -3.3162 0.9449 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7214 -3.9980 -0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8228 -2.8665 0.6160 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4990 -0.3013 3.0777 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1572 -0.7267 4.1015 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0286 0.7260 2.3225 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.3993 0.7537 0.9096 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.9389 0.6434 0.8796 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.4290 -0.6318 1.5064 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4935 0.8751 -0.4817 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1114 2.0835 0.3247 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1866 3.0836 1.1244 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7775 2.2807 -1.0037 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.7746 1.5513 -1.7470 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.4693 0.6292 -2.7298 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5633 -0.1593 -3.5493 C 0 0 0 0 0 0 0 0 0 0 0 0
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-7.0012 0.3398 -4.6935 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.8966 2.5573 -2.3704 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4273 3.6865 -2.6665 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5180 2.3970 -2.6754 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7790 3.4894 -3.3486 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6204 3.9189 -2.4710 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1927 2.7634 -1.5741 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4208 1.5023 -2.3480 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8419 1.2337 -2.3512 N 0 0 1 0 0 0 0 0 0 0 0 0
-2.6459 0.3413 -1.8379 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5885 -0.6499 -2.6619 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0655 0.2987 -0.6650 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0691 2.2609 -1.4190 C 0 0 2 0 0 0 0 0 0 0 0 0
10.9421 2.5265 -2.5984 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8796 2.3157 -0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4261 1.2002 0.3062 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2147 1.3465 1.5848 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9187 -1.8009 -0.1907 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6772 -1.3959 -1.4999 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7444 -3.0264 -0.7724 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0985 -1.8466 1.5015 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8413 -0.4183 0.4456 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6070 -3.1983 -0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2049 -2.7205 1.6586 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9392 -1.1465 1.9189 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4546 -1.0520 1.3764 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3961 -3.1363 -0.5171 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1252 -2.0731 -1.1797 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8717 -2.9942 0.3931 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7016 0.4017 -1.9487 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8182 0.8461 -2.4189 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7547 1.1241 0.6210 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7075 1.9441 -0.5619 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0335 -1.0974 -0.2333 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4436 0.5867 -1.9709 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2275 -0.0209 1.7145 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7473 1.0716 1.3840 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6208 1.6242 -0.1685 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2798 1.9301 1.4318 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1592 -1.1382 2.1023 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3971 -2.1722 1.3321 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2086 -2.0596 -0.8305 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2046 -2.6969 0.4678 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8105 0.2080 -0.5671 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1554 -2.0255 0.5664 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6115 0.9083 -0.5424 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0919 -2.3756 -0.0612 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4297 -1.9574 1.5621 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2842 -1.7053 1.1670 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4182 1.4856 -0.7657 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4989 2.4629 1.2597 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1962 2.0462 1.1250 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3448 0.0113 2.5209 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.4545 -2.4744 4.3230 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1106 -1.7061 3.4841 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3897 -2.3499 2.4650 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4315 -0.7282 4.8105 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7006 1.3576 2.9070 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9358 -0.9450 1.8078 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4972 -3.0751 3.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8885 -2.5375 4.2712 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4640 -4.2749 2.6990 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4157 -2.8247 2.3951 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1016 -3.2187 -0.7883 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5707 -4.4803 0.4325 H 0 0 0 0 0 0 0 0 0 0 0 0
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-9.2163 1.6593 2.8085 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9765 -0.0913 0.3616 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3495 1.4808 1.5264 H 0 0 0 0 0 0 0 0 0 0 0 0
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-9.2196 1.2017 -3.3190 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.6218 -0.0728 -6.3094 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8724 2.2832 -4.9645 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3917 3.1970 -4.3187 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4823 4.3278 -3.4541 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.8939 2.7502 -0.7043 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.1412 1.6234 -3.4345 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1469 0.9300 -1.4022 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3280 3.0797 -1.3335 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5939 3.3738 -3.2306 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9861 2.8224 -2.2781 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0167 1.6543 -3.2587 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9913 3.2487 0.3702 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2189 2.4262 1.9290 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7459 0.8105 2.4287 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2882 1.1274 1.4273 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
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5 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
7 11 1 6 0 0 0
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12 13 1 0 0 0 0
13 14 1 0 0 0 0
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14 16 1 0 0 0 0
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19 20 1 0 0 0 0
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22 23 2 0 0 0 0
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27 28 2 0 0 0 0
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40 41 1 0 0 0 0
40 42 2 0 0 0 0
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43 44 2 0 0 0 0
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46 47 1 0 0 0 0
47 48 1 0 0 0 0
47 49 1 0 0 0 0
46 50 1 0 0 0 0
50 51 2 0 0 0 0
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52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 2 0 0 0 0
56 57 1 0 0 0 0
57 58 2 0 0 0 0
58 59 1 0 0 0 0
59 60 2 0 0 0 0
60 61 1 0 0 0 0
53 62 1 0 0 0 0
62 63 2 0 0 0 0
62 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
68 70 1 0 0 0 0
70 71 2 0 0 0 0
70 72 1 0 0 0 0
12 73 1 0 0 0 0
73 74 1 0 0 0 0
73 75 1 0 0 0 0
75 76 2 0 0 0 0
76 77 1 0 0 0 0
9 3 1 0 0 0 0
72 25 1 0 0 0 0
76 7 1 0 0 0 0
60 55 1 0 0 0 0
69 64 1 0 0 0 0
1 78 1 0 0 0 0
1 79 1 0 0 0 0
1 80 1 0 0 0 0
2 81 1 0 0 0 0
2 82 1 0 0 0 0
3 83 1 6 0 0 0
4 84 1 0 0 0 0
4 85 1 0 0 0 0
5 86 1 1 0 0 0
6 87 1 0 0 0 0
6 88 1 0 0 0 0
6 89 1 0 0 0 0
8 90 1 0 0 0 0
12 91 1 6 0 0 0
13 92 1 0 0 0 0
13 93 1 0 0 0 0
14 94 1 1 0 0 0
15 95 1 0 0 0 0
16 96 1 1 0 0 0
17 97 1 0 0 0 0
17 98 1 0 0 0 0
17 99 1 0 0 0 0
18100 1 0 0 0 0
18101 1 0 0 0 0
19102 1 0 0 0 0
19103 1 0 0 0 0
20104 1 0 0 0 0
21105 1 0 0 0 0
22106 1 0 0 0 0
24107 1 0 0 0 0
24108 1 0 0 0 0
24109 1 0 0 0 0
25110 1 6 0 0 0
26111 1 0 0 0 0
26112 1 0 0 0 0
27113 1 0 0 0 0
28114 1 0 0 0 0
29115 1 0 0 0 0
30116 1 0 0 0 0
31117 1 6 0 0 0
32118 1 0 0 0 0
33119 1 1 0 0 0
34120 1 0 0 0 0
34121 1 0 0 0 0
34122 1 0 0 0 0
35123 1 1 0 0 0
36124 1 0 0 0 0
37125 1 6 0 0 0
38126 1 0 0 0 0
38127 1 0 0 0 0
39128 1 0 0 0 0
39129 1 0 0 0 0
41130 1 0 0 0 0
41131 1 0 0 0 0
41132 1 0 0 0 0
45133 1 0 0 0 0
46134 1 6 0 0 0
47135 1 1 0 0 0
48136 1 0 0 0 0
48137 1 0 0 0 0
48138 1 0 0 0 0
49139 1 0 0 0 0
49140 1 0 0 0 0
49141 1 0 0 0 0
52142 1 0 0 0 0
53143 1 1 0 0 0
54144 1 0 0 0 0
54145 1 0 0 0 0
56146 1 0 0 0 0
57147 1 0 0 0 0
58148 1 0 0 0 0
59149 1 0 0 0 0
61150 1 0 0 0 0
65151 1 0 0 0 0
65152 1 0 0 0 0
66153 1 0 0 0 0
66154 1 0 0 0 0
67155 1 0 0 0 0
67156 1 0 0 0 0
68157 1 6 0 0 0
69158 1 0 0 0 0
73159 1 1 0 0 0
74160 1 0 0 0 0
74161 1 0 0 0 0
74162 1 0 0 0 0
75163 1 0 0 0 0
77164 1 0 0 0 0
77165 1 0 0 0 0
77166 1 0 0 0 0
M END
> <DATABASE_ID>
NP0001768
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C([H])C([H])=C([H])C([H])=C1C([H])([H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(C([H])([H])C([H])([H])C(=O)C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])\C([H])=C(\[H])/C(/[H])=C([H])\C([H])([H])[C@]([H])(OC(=O)[C@@]2([H])N([H])N(C1=O)C([H])([H])C([H])([H])C2([H])[H])C(=C(/[H])\C(\[H])=C(/[H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@]1([H])O[C@@]2(N([H])C(=O)[C@@]([H])(C([H])([H])C([H])([H])[H])C([H])([H])[C@]2([H])C([H])([H])[H])C(=C([H])[C@@]1([H])C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C60H89N5O12/c1-11-43-32-40(8)60(63-55(43)71)39(7)31-38(6)52(77-60)34-50(69)36(4)21-14-12-15-22-37(5)51-27-17-13-16-25-48(67)42(10)54(70)45(29-28-41(9)66)56(72)62-53(35(2)3)57(73)61-47(33-44-23-18-19-26-49(44)68)58(74)65-30-20-24-46(64-65)59(75)76-51/h12-13,15-19,22-23,25-26,31,35-36,38,40,42-43,45-48,50-54,64,67-70H,11,14,20-21,24,27-30,32-34H2,1-10H3,(H,61,73)(H,62,72)(H,63,71)/b15-12+,17-13-,25-16-,37-22+/t36-,38+,40-,42-,43-,45+,46-,47-,48-,50-,51-,52-,53-,54+,60-/m0/s1
> <INCHI_KEY>
OOMJFCAHDKEMST-BFORZKNESA-N
> <FORMULA>
C60H89N5O12
> <MOLECULAR_WEIGHT>
1072.395
> <EXACT_MASS>
1071.650773326
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_ATOM_COUNT>
166
> <JCHEM_AVERAGE_POLARIZABILITY>
118.82735920926419
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3S,6S,9R,10R,11S,12S,13Z,15Z,18S,21S)-18-[(2E,4E,8S,9S)-10-[(2S,3R,6R,9S,11S)-9-ethyl-3,5,11-trimethyl-8-oxo-1-oxa-7-azaspiro[5.5]undec-4-en-2-yl]-9-hydroxy-8-methyldeca-2,4-dien-2-yl]-10,12-dihydroxy-3-[(2-hydroxyphenyl)methyl]-11-methyl-9-(3-oxobutyl)-6-(propan-2-yl)-19-oxa-1,4,7,25-tetraazabicyclo[19.3.1]pentacosa-13,15-diene-2,5,8,20-tetrone
> <ALOGPS_LOGP>
5.31
> <JCHEM_LOGP>
6.618222534333335
> <ALOGPS_LOGS>
-5.25
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.03003545733467
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.341546388633855
> <JCHEM_PKA_STRONGEST_BASIC>
0.8173887360708907
> <JCHEM_POLAR_SURFACE_AREA>
253.15999999999997
> <JCHEM_REFRACTIVITY>
310.09200000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
15
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.98e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,9R,10R,11S,12S,13Z,15Z,18S,21S)-18-[(2E,4E,8S,9S)-10-[(2S,3R,6R,9S,11S)-9-ethyl-3,5,11-trimethyl-8-oxo-1-oxa-7-azaspiro[5.5]undec-4-en-2-yl]-9-hydroxy-8-methyldeca-2,4-dien-2-yl]-10,12-dihydroxy-3-[(2-hydroxyphenyl)methyl]-6-isopropyl-11-methyl-9-(3-oxobutyl)-19-oxa-1,4,7,25-tetraazabicyclo[19.3.1]pentacosa-13,15-diene-2,5,8,20-tetrone
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0001768 (Sanglifehrin B)
RDKit 3D
166170 0 0 0 0 0 0 0 0999 V2000
15.8974 -1.9367 -0.5525 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8581 -1.5499 0.4837 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4938 -2.1121 0.1174 C 0 0 1 0 0 0 0 0 0 0 0 0
12.4511 -1.7338 1.1451 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1895 -1.2493 0.5670 C 0 0 2 0 0 0 0 0 0 0 0 0
10.5870 -2.4064 -0.2354 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2729 -0.0753 -0.4071 C 0 0 1 0 0 0 0 0 0 0 0 0
12.4239 -0.3323 -1.2716 N 0 0 0 0 0 0 0 0 0 0 0 0
13.1486 -1.5274 -1.2151 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5162 -2.1224 -2.2741 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1083 -0.1482 -1.1302 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3675 0.9168 -1.4394 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2604 1.0212 -0.3739 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3566 -0.1911 -0.3752 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7242 -0.2862 -1.5827 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4972 -0.1155 0.8410 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6906 1.1622 0.8420 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6956 -1.3302 1.1333 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6988 -1.7735 0.1259 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6398 -0.7627 -0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3656 -1.0684 0.1587 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3508 -0.0701 -0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0753 -0.3234 0.1909 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2506 -1.6209 0.7721 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8857 0.7658 -0.0564 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2020 1.5584 1.1939 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0324 0.8414 2.4632 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6994 1.1962 3.5774 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9100 1.9766 3.5618 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9127 1.7267 2.7410 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2793 0.3391 2.3441 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1195 0.3851 1.2659 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7995 -0.4553 3.5107 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2379 -1.8491 3.4433 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2360 -0.3370 3.8032 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5660 1.0223 3.8162 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1937 -1.0244 2.8573 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4336 -2.4468 3.2353 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3737 -3.2061 2.3371 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8856 -3.3162 0.9449 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7214 -3.9980 -0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8228 -2.8665 0.6160 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4990 -0.3013 3.0777 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1572 -0.7267 4.1015 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0286 0.7260 2.3225 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.3993 0.7537 0.9096 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.9389 0.6434 0.8796 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.4290 -0.6318 1.5064 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4935 0.8751 -0.4817 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1114 2.0835 0.3247 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1866 3.0836 1.1244 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7775 2.2807 -1.0037 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.7746 1.5513 -1.7470 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.4693 0.6292 -2.7298 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5633 -0.1593 -3.5493 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2034 -1.4290 -3.1407 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3034 -2.1959 -3.8421 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7329 -1.7083 -4.9826 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0763 -0.4443 -5.4128 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0012 0.3398 -4.6935 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2585 1.5730 -5.2412 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8966 2.5573 -2.3704 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4273 3.6865 -2.6665 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5180 2.3970 -2.6754 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7790 3.4894 -3.3486 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6204 3.9189 -2.4710 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1927 2.7634 -1.5741 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4208 1.5023 -2.3480 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8419 1.2337 -2.3512 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6459 0.3413 -1.8379 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5885 -0.6499 -2.6619 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0655 0.2987 -0.6650 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0691 2.2609 -1.4190 C 0 0 2 0 0 0 0 0 0 0 0 0
10.9421 2.5265 -2.5984 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8796 2.3157 -0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4261 1.2002 0.3062 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2147 1.3465 1.5848 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9187 -1.8009 -0.1907 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6772 -1.3959 -1.4999 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7444 -3.0264 -0.7724 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0985 -1.8466 1.5015 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8413 -0.4183 0.4456 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6070 -3.1983 -0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2049 -2.7205 1.6586 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9392 -1.1465 1.9189 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4546 -1.0520 1.3764 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3961 -3.1363 -0.5171 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1252 -2.0731 -1.1797 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8717 -2.9942 0.3931 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7016 0.4017 -1.9487 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8182 0.8461 -2.4189 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7547 1.1241 0.6210 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7075 1.9441 -0.5619 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0335 -1.0974 -0.2333 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4436 0.5867 -1.9709 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2275 -0.0209 1.7145 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7473 1.0716 1.3840 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6208 1.6242 -0.1685 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2798 1.9301 1.4318 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1592 -1.1382 2.1023 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3971 -2.1722 1.3321 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2086 -2.0596 -0.8305 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2046 -2.6969 0.4678 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8105 0.2080 -0.5671 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1554 -2.0255 0.5664 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6115 0.9083 -0.5424 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0919 -2.3756 -0.0612 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4297 -1.9574 1.5621 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2842 -1.7053 1.1670 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4182 1.4856 -0.7657 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4989 2.4629 1.2597 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1962 2.0462 1.1250 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3448 0.0113 2.5209 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2542 0.8624 4.5045 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0357 2.8044 4.2469 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4794 2.5450 2.3427 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3372 -0.1642 2.0195 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0001768 (Sanglifehrin B)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 15.897 -1.937 -0.553 0.00 0.00 C+0 HETATM 2 C UNK 0 14.858 -1.550 0.484 0.00 0.00 C+0 HETATM 3 C UNK 0 13.494 -2.112 0.117 0.00 0.00 C+0 HETATM 4 C UNK 0 12.451 -1.734 1.145 0.00 0.00 C+0 HETATM 5 C UNK 0 11.190 -1.249 0.567 0.00 0.00 C+0 HETATM 6 C UNK 0 10.587 -2.406 -0.235 0.00 0.00 C+0 HETATM 7 C UNK 0 11.273 -0.075 -0.407 0.00 0.00 C+0 HETATM 8 N UNK 0 12.424 -0.332 -1.272 0.00 0.00 N+0 HETATM 9 C UNK 0 13.149 -1.527 -1.215 0.00 0.00 C+0 HETATM 10 O UNK 0 13.516 -2.122 -2.274 0.00 0.00 O+0 HETATM 11 O UNK 0 10.108 -0.148 -1.130 0.00 0.00 O+0 HETATM 12 C UNK 0 9.367 0.917 -1.439 0.00 0.00 C+0 HETATM 13 C UNK 0 8.260 1.021 -0.374 0.00 0.00 C+0 HETATM 14 C UNK 0 7.357 -0.191 -0.375 0.00 0.00 C+0 HETATM 15 O UNK 0 6.724 -0.286 -1.583 0.00 0.00 O+0 HETATM 16 C UNK 0 6.497 -0.116 0.841 0.00 0.00 C+0 HETATM 17 C UNK 0 5.691 1.162 0.842 0.00 0.00 C+0 HETATM 18 C UNK 0 5.696 -1.330 1.133 0.00 0.00 C+0 HETATM 19 C UNK 0 4.699 -1.774 0.126 0.00 0.00 C+0 HETATM 20 C UNK 0 3.640 -0.763 -0.135 0.00 0.00 C+0 HETATM 21 C UNK 0 2.366 -1.068 0.159 0.00 0.00 C+0 HETATM 22 C UNK 0 1.351 -0.070 -0.102 0.00 0.00 C+0 HETATM 23 C UNK 0 0.075 -0.323 0.191 0.00 0.00 C+0 HETATM 24 C UNK 0 -0.251 -1.621 0.772 0.00 0.00 C+0 HETATM 25 C UNK 0 -0.886 0.766 -0.056 0.00 0.00 C+0 HETATM 26 C UNK 0 -1.202 1.558 1.194 0.00 0.00 C+0 HETATM 27 C UNK 0 -1.032 0.841 2.463 0.00 0.00 C+0 HETATM 28 C UNK 0 -1.699 1.196 3.577 0.00 0.00 C+0 HETATM 29 C UNK 0 -2.910 1.977 3.562 0.00 0.00 C+0 HETATM 30 C UNK 0 -3.913 1.727 2.741 0.00 0.00 C+0 HETATM 31 C UNK 0 -4.279 0.339 2.344 0.00 0.00 C+0 HETATM 32 O UNK 0 -5.120 0.385 1.266 0.00 0.00 O+0 HETATM 33 C UNK 0 -4.800 -0.455 3.511 0.00 0.00 C+0 HETATM 34 C UNK 0 -4.238 -1.849 3.443 0.00 0.00 C+0 HETATM 35 C UNK 0 -6.236 -0.337 3.803 0.00 0.00 C+0 HETATM 36 O UNK 0 -6.566 1.022 3.816 0.00 0.00 O+0 HETATM 37 C UNK 0 -7.194 -1.024 2.857 0.00 0.00 C+0 HETATM 38 C UNK 0 -7.434 -2.447 3.235 0.00 0.00 C+0 HETATM 39 C UNK 0 -8.374 -3.206 2.337 0.00 0.00 C+0 HETATM 40 C UNK 0 -7.886 -3.316 0.945 0.00 0.00 C+0 HETATM 41 C UNK 0 -8.721 -3.998 -0.079 0.00 0.00 C+0 HETATM 42 O UNK 0 -6.823 -2.866 0.616 0.00 0.00 O+0 HETATM 43 C UNK 0 -8.499 -0.301 3.078 0.00 0.00 C+0 HETATM 44 O UNK 0 -9.157 -0.727 4.101 0.00 0.00 O+0 HETATM 45 N UNK 0 -9.029 0.726 2.322 0.00 0.00 N+0 HETATM 46 C UNK 0 -9.399 0.754 0.910 0.00 0.00 C+0 HETATM 47 C UNK 0 -10.939 0.643 0.880 0.00 0.00 C+0 HETATM 48 C UNK 0 -11.429 -0.632 1.506 0.00 0.00 C+0 HETATM 49 C UNK 0 -11.493 0.875 -0.482 0.00 0.00 C+0 HETATM 50 C UNK 0 -9.111 2.083 0.325 0.00 0.00 C+0 HETATM 51 O UNK 0 -9.187 3.084 1.124 0.00 0.00 O+0 HETATM 52 N UNK 0 -8.777 2.281 -1.004 0.00 0.00 N+0 HETATM 53 C UNK 0 -7.775 1.551 -1.747 0.00 0.00 C+0 HETATM 54 C UNK 0 -8.469 0.629 -2.730 0.00 0.00 C+0 HETATM 55 C UNK 0 -7.563 -0.159 -3.549 0.00 0.00 C+0 HETATM 56 C UNK 0 -7.203 -1.429 -3.141 0.00 0.00 C+0 HETATM 57 C UNK 0 -6.303 -2.196 -3.842 0.00 0.00 C+0 HETATM 58 C UNK 0 -5.733 -1.708 -4.983 0.00 0.00 C+0 HETATM 59 C UNK 0 -6.076 -0.444 -5.413 0.00 0.00 C+0 HETATM 60 C UNK 0 -7.001 0.340 -4.694 0.00 0.00 C+0 HETATM 61 O UNK 0 -7.258 1.573 -5.241 0.00 0.00 O+0 HETATM 62 C UNK 0 -6.897 2.557 -2.370 0.00 0.00 C+0 HETATM 63 O UNK 0 -7.427 3.687 -2.667 0.00 0.00 O+0 HETATM 64 N UNK 0 -5.518 2.397 -2.675 0.00 0.00 N+0 HETATM 65 C UNK 0 -4.779 3.489 -3.349 0.00 0.00 C+0 HETATM 66 C UNK 0 -3.620 3.919 -2.471 0.00 0.00 C+0 HETATM 67 C UNK 0 -3.193 2.763 -1.574 0.00 0.00 C+0 HETATM 68 C UNK 0 -3.421 1.502 -2.348 0.00 0.00 C+0 HETATM 69 N UNK 0 -4.842 1.234 -2.351 0.00 0.00 N+0 HETATM 70 C UNK 0 -2.646 0.341 -1.838 0.00 0.00 C+0 HETATM 71 O UNK 0 -2.588 -0.650 -2.662 0.00 0.00 O+0 HETATM 72 O UNK 0 -2.066 0.299 -0.665 0.00 0.00 O+0 HETATM 73 C UNK 0 10.069 2.261 -1.419 0.00 0.00 C+0 HETATM 74 C UNK 0 10.942 2.527 -2.598 0.00 0.00 C+0 HETATM 75 C UNK 0 10.880 2.316 -0.137 0.00 0.00 C+0 HETATM 76 C UNK 0 11.426 1.200 0.306 0.00 0.00 C+0 HETATM 77 C UNK 0 12.215 1.347 1.585 0.00 0.00 C+0 HETATM 78 H UNK 0 16.919 -1.801 -0.191 0.00 0.00 H+0 HETATM 79 H UNK 0 15.677 -1.396 -1.500 0.00 0.00 H+0 HETATM 80 H UNK 0 15.744 -3.026 -0.772 0.00 0.00 H+0 HETATM 81 H UNK 0 15.098 -1.847 1.502 0.00 0.00 H+0 HETATM 82 H UNK 0 14.841 -0.418 0.446 0.00 0.00 H+0 HETATM 83 H UNK 0 13.607 -3.198 -0.007 0.00 0.00 H+0 HETATM 84 H UNK 0 12.205 -2.720 1.659 0.00 0.00 H+0 HETATM 85 H UNK 0 12.939 -1.147 1.919 0.00 0.00 H+0 HETATM 86 H UNK 0 10.455 -1.052 1.376 0.00 0.00 H+0 HETATM 87 H UNK 0 11.396 -3.136 -0.517 0.00 0.00 H+0 HETATM 88 H UNK 0 10.125 -2.073 -1.180 0.00 0.00 H+0 HETATM 89 H UNK 0 9.872 -2.994 0.393 0.00 0.00 H+0 HETATM 90 H UNK 0 12.702 0.402 -1.949 0.00 0.00 H+0 HETATM 91 H UNK 0 8.818 0.846 -2.419 0.00 0.00 H+0 HETATM 92 H UNK 0 8.755 1.124 0.621 0.00 0.00 H+0 HETATM 93 H UNK 0 7.707 1.944 -0.562 0.00 0.00 H+0 HETATM 94 H UNK 0 8.034 -1.097 -0.233 0.00 0.00 H+0 HETATM 95 H UNK 0 6.444 0.587 -1.971 0.00 0.00 H+0 HETATM 96 H UNK 0 7.228 -0.021 1.714 0.00 0.00 H+0 HETATM 97 H UNK 0 4.747 1.072 1.384 0.00 0.00 H+0 HETATM 98 H UNK 0 5.621 1.624 -0.169 0.00 0.00 H+0 HETATM 99 H UNK 0 6.280 1.930 1.432 0.00 0.00 H+0 HETATM 100 H UNK 0 5.159 -1.138 2.102 0.00 0.00 H+0 HETATM 101 H UNK 0 6.397 -2.172 1.332 0.00 0.00 H+0 HETATM 102 H UNK 0 5.209 -2.060 -0.831 0.00 0.00 H+0 HETATM 103 H UNK 0 4.205 -2.697 0.468 0.00 0.00 H+0 HETATM 104 H UNK 0 3.811 0.208 -0.567 0.00 0.00 H+0 HETATM 105 H UNK 0 2.155 -2.026 0.566 0.00 0.00 H+0 HETATM 106 H UNK 0 1.611 0.908 -0.542 0.00 0.00 H+0 HETATM 107 H UNK 0 -0.092 -2.376 -0.061 0.00 0.00 H+0 HETATM 108 H UNK 0 0.430 -1.957 1.562 0.00 0.00 H+0 HETATM 109 H UNK 0 -1.284 -1.705 1.167 0.00 0.00 H+0 HETATM 110 H UNK 0 -0.418 1.486 -0.766 0.00 0.00 H+0 HETATM 111 H UNK 0 -0.499 2.463 1.260 0.00 0.00 H+0 HETATM 112 H UNK 0 -2.196 2.046 1.125 0.00 0.00 H+0 HETATM 113 H UNK 0 -0.345 0.011 2.521 0.00 0.00 H+0 HETATM 114 H UNK 0 -1.254 0.862 4.505 0.00 0.00 H+0 HETATM 115 H UNK 0 -3.036 2.804 4.247 0.00 0.00 H+0 HETATM 116 H UNK 0 -4.479 2.545 2.343 0.00 0.00 H+0 HETATM 117 H UNK 0 -3.337 -0.164 2.019 0.00 0.00 H+0 HETATM 118 H UNK 0 -4.901 -0.362 0.655 0.00 0.00 H+0 HETATM 119 H UNK 0 -4.272 0.011 4.409 0.00 0.00 H+0 HETATM 120 H UNK 0 -4.455 -2.474 4.323 0.00 0.00 H+0 HETATM 121 H UNK 0 -3.111 -1.706 3.484 0.00 0.00 H+0 HETATM 122 H UNK 0 -4.390 -2.350 2.465 0.00 0.00 H+0 HETATM 123 H UNK 0 -6.431 -0.728 4.811 0.00 0.00 H+0 HETATM 124 H UNK 0 -6.701 1.358 2.907 0.00 0.00 H+0 HETATM 125 H UNK 0 -6.936 -0.945 1.808 0.00 0.00 H+0 HETATM 126 H UNK 0 -6.497 -3.075 3.266 0.00 0.00 H+0 HETATM 127 H UNK 0 -7.888 -2.538 4.271 0.00 0.00 H+0 HETATM 128 H UNK 0 -8.464 -4.275 2.699 0.00 0.00 H+0 HETATM 129 H UNK 0 -9.416 -2.825 2.395 0.00 0.00 H+0 HETATM 130 H UNK 0 -9.102 -3.219 -0.788 0.00 0.00 H+0 HETATM 131 H UNK 0 -9.571 -4.480 0.433 0.00 0.00 H+0 HETATM 132 H UNK 0 -8.124 -4.722 -0.676 0.00 0.00 H+0 HETATM 133 H UNK 0 -9.216 1.659 2.809 0.00 0.00 H+0 HETATM 134 H UNK 0 -8.976 -0.091 0.362 0.00 0.00 H+0 HETATM 135 H UNK 0 -11.350 1.481 1.526 0.00 0.00 H+0 HETATM 136 H UNK 0 -12.518 -0.703 1.223 0.00 0.00 H+0 HETATM 137 H UNK 0 -10.924 -1.514 1.085 0.00 0.00 H+0 HETATM 138 H UNK 0 -11.420 -0.539 2.590 0.00 0.00 H+0 HETATM 139 H UNK 0 -12.619 0.907 -0.377 0.00 0.00 H+0 HETATM 140 H UNK 0 -11.267 0.078 -1.221 0.00 0.00 H+0 HETATM 141 H UNK 0 -11.199 1.870 -0.840 0.00 0.00 H+0 HETATM 142 H UNK 0 -9.296 3.049 -1.544 0.00 0.00 H+0 HETATM 143 H UNK 0 -7.215 0.894 -1.034 0.00 0.00 H+0 HETATM 144 H UNK 0 -9.066 -0.071 -2.105 0.00 0.00 H+0 HETATM 145 H UNK 0 -9.220 1.202 -3.319 0.00 0.00 H+0 HETATM 146 H UNK 0 -7.638 -1.865 -2.222 0.00 0.00 H+0 HETATM 147 H UNK 0 -6.022 -3.202 -3.514 0.00 0.00 H+0 HETATM 148 H UNK 0 -5.006 -2.275 -5.581 0.00 0.00 H+0 HETATM 149 H UNK 0 -5.622 -0.073 -6.309 0.00 0.00 H+0 HETATM 150 H UNK 0 -7.872 2.283 -4.965 0.00 0.00 H+0 HETATM 151 H UNK 0 -4.392 3.197 -4.319 0.00 0.00 H+0 HETATM 152 H UNK 0 -5.482 4.328 -3.454 0.00 0.00 H+0 HETATM 153 H UNK 0 -2.769 4.207 -3.090 0.00 0.00 H+0 HETATM 154 H UNK 0 -3.952 4.804 -1.892 0.00 0.00 H+0 HETATM 155 H UNK 0 -3.894 2.750 -0.704 0.00 0.00 H+0 HETATM 156 H UNK 0 -2.176 2.964 -1.257 0.00 0.00 H+0 HETATM 157 H UNK 0 -3.141 1.623 -3.434 0.00 0.00 H+0 HETATM 158 H UNK 0 -5.147 0.930 -1.402 0.00 0.00 H+0 HETATM 159 H UNK 0 9.328 3.080 -1.333 0.00 0.00 H+0 HETATM 160 H UNK 0 10.594 3.374 -3.231 0.00 0.00 H+0 HETATM 161 H UNK 0 11.986 2.822 -2.278 0.00 0.00 H+0 HETATM 162 H UNK 0 11.017 1.654 -3.259 0.00 0.00 H+0 HETATM 163 H UNK 0 10.991 3.249 0.370 0.00 0.00 H+0 HETATM 164 H UNK 0 12.219 2.426 1.929 0.00 0.00 H+0 HETATM 165 H UNK 0 11.746 0.811 2.429 0.00 0.00 H+0 HETATM 166 H UNK 0 13.288 1.127 1.427 0.00 0.00 H+0 CONECT 1 2 78 79 80 CONECT 2 1 3 81 82 CONECT 3 2 4 9 83 CONECT 4 3 5 84 85 CONECT 5 4 6 7 86 CONECT 6 5 87 88 89 CONECT 7 5 8 11 76 CONECT 8 7 9 90 CONECT 9 8 10 3 CONECT 10 9 CONECT 11 7 12 CONECT 12 11 13 73 91 CONECT 13 12 14 92 93 CONECT 14 13 15 16 94 CONECT 15 14 95 CONECT 16 14 17 18 96 CONECT 17 16 97 98 99 CONECT 18 16 19 100 101 CONECT 19 18 20 102 103 CONECT 20 19 21 104 CONECT 21 20 22 105 CONECT 22 21 23 106 CONECT 23 22 24 25 CONECT 24 23 107 108 109 CONECT 25 23 26 72 110 CONECT 26 25 27 111 112 CONECT 27 26 28 113 CONECT 28 27 29 114 CONECT 29 28 30 115 CONECT 30 29 31 116 CONECT 31 30 32 33 117 CONECT 32 31 118 CONECT 33 31 34 35 119 CONECT 34 33 120 121 122 CONECT 35 33 36 37 123 CONECT 36 35 124 CONECT 37 35 38 43 125 CONECT 38 37 39 126 127 CONECT 39 38 40 128 129 CONECT 40 39 41 42 CONECT 41 40 130 131 132 CONECT 42 40 CONECT 43 37 44 45 CONECT 44 43 CONECT 45 43 46 133 CONECT 46 45 47 50 134 CONECT 47 46 48 49 135 CONECT 48 47 136 137 138 CONECT 49 47 139 140 141 CONECT 50 46 51 52 CONECT 51 50 CONECT 52 50 53 142 CONECT 53 52 54 62 143 CONECT 54 53 55 144 145 CONECT 55 54 56 60 CONECT 56 55 57 146 CONECT 57 56 58 147 CONECT 58 57 59 148 CONECT 59 58 60 149 CONECT 60 59 61 55 CONECT 61 60 150 CONECT 62 53 63 64 CONECT 63 62 CONECT 64 62 65 69 CONECT 65 64 66 151 152 CONECT 66 65 67 153 154 CONECT 67 66 68 155 156 CONECT 68 67 69 70 157 CONECT 69 68 64 158 CONECT 70 68 71 72 CONECT 71 70 CONECT 72 70 25 CONECT 73 12 74 75 159 CONECT 74 73 160 161 162 CONECT 75 73 76 163 CONECT 76 75 77 7 CONECT 77 76 164 165 166 CONECT 78 1 CONECT 79 1 CONECT 80 1 CONECT 81 2 CONECT 82 2 CONECT 83 3 CONECT 84 4 CONECT 85 4 CONECT 86 5 CONECT 87 6 CONECT 88 6 CONECT 89 6 CONECT 90 8 CONECT 91 12 CONECT 92 13 CONECT 93 13 CONECT 94 14 CONECT 95 15 CONECT 96 16 CONECT 97 17 CONECT 98 17 CONECT 99 17 CONECT 100 18 CONECT 101 18 CONECT 102 19 CONECT 103 19 CONECT 104 20 CONECT 105 21 CONECT 106 22 CONECT 107 24 CONECT 108 24 CONECT 109 24 CONECT 110 25 CONECT 111 26 CONECT 112 26 CONECT 113 27 CONECT 114 28 CONECT 115 29 CONECT 116 30 CONECT 117 31 CONECT 118 32 CONECT 119 33 CONECT 120 34 CONECT 121 34 CONECT 122 34 CONECT 123 35 CONECT 124 36 CONECT 125 37 CONECT 126 38 CONECT 127 38 CONECT 128 39 CONECT 129 39 CONECT 130 41 CONECT 131 41 CONECT 132 41 CONECT 133 45 CONECT 134 46 CONECT 135 47 CONECT 136 48 CONECT 137 48 CONECT 138 48 CONECT 139 49 CONECT 140 49 CONECT 141 49 CONECT 142 52 CONECT 143 53 CONECT 144 54 CONECT 145 54 CONECT 146 56 CONECT 147 57 CONECT 148 58 CONECT 149 59 CONECT 150 61 CONECT 151 65 CONECT 152 65 CONECT 153 66 CONECT 154 66 CONECT 155 67 CONECT 156 67 CONECT 157 68 CONECT 158 69 CONECT 159 73 CONECT 160 74 CONECT 161 74 CONECT 162 74 CONECT 163 75 CONECT 164 77 CONECT 165 77 CONECT 166 77 MASTER 0 0 0 0 0 0 0 0 166 0 340 0 END SMILES for NP0001768 (Sanglifehrin B)[H]OC1=C([H])C([H])=C([H])C([H])=C1C([H])([H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(C([H])([H])C([H])([H])C(=O)C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])\C([H])=C(\[H])/C(/[H])=C([H])\C([H])([H])[C@]([H])(OC(=O)[C@@]2([H])N([H])N(C1=O)C([H])([H])C([H])([H])C2([H])[H])C(=C(/[H])\C(\[H])=C(/[H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@]1([H])O[C@@]2(N([H])C(=O)[C@@]([H])(C([H])([H])C([H])([H])[H])C([H])([H])[C@]2([H])C([H])([H])[H])C(=C([H])[C@@]1([H])C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0001768 (Sanglifehrin B)InChI=1S/C60H89N5O12/c1-11-43-32-40(8)60(63-55(43)71)39(7)31-38(6)52(77-60)34-50(69)36(4)21-14-12-15-22-37(5)51-27-17-13-16-25-48(67)42(10)54(70)45(29-28-41(9)66)56(72)62-53(35(2)3)57(73)61-47(33-44-23-18-19-26-49(44)68)58(74)65-30-20-24-46(64-65)59(75)76-51/h12-13,15-19,22-23,25-26,31,35-36,38,40,42-43,45-48,50-54,64,67-70H,11,14,20-21,24,27-30,32-34H2,1-10H3,(H,61,73)(H,62,72)(H,63,71)/b15-12+,17-13-,25-16-,37-22+/t36-,38+,40-,42-,43-,45+,46-,47-,48-,50-,51-,52-,53-,54+,60-/m0/s1 3D Structure for NP0001768 (Sanglifehrin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C60H89N5O12 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1072.3950 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1071.65077 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3S,6S,9R,10R,11S,12S,13Z,15Z,18S,21S)-18-[(2E,4E,8S,9S)-10-[(2S,3R,6R,9S,11S)-9-ethyl-3,5,11-trimethyl-8-oxo-1-oxa-7-azaspiro[5.5]undec-4-en-2-yl]-9-hydroxy-8-methyldeca-2,4-dien-2-yl]-10,12-dihydroxy-3-[(2-hydroxyphenyl)methyl]-11-methyl-9-(3-oxobutyl)-6-(propan-2-yl)-19-oxa-1,4,7,25-tetraazabicyclo[19.3.1]pentacosa-13,15-diene-2,5,8,20-tetrone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3S,6S,9R,10R,11S,12S,13Z,15Z,18S,21S)-18-[(2E,4E,8S,9S)-10-[(2S,3R,6R,9S,11S)-9-ethyl-3,5,11-trimethyl-8-oxo-1-oxa-7-azaspiro[5.5]undec-4-en-2-yl]-9-hydroxy-8-methyldeca-2,4-dien-2-yl]-10,12-dihydroxy-3-[(2-hydroxyphenyl)methyl]-6-isopropyl-11-methyl-9-(3-oxobutyl)-19-oxa-1,4,7,25-tetraazabicyclo[19.3.1]pentacosa-13,15-diene-2,5,8,20-tetrone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@H]1C[C@H](C)[C@@]2(NC1=O)O[C@@H](C[C@H](O)[C@@H](C)CC\C=C\C=C(/C)[C@@H]1C\C=C/C=C\[C@H](O)[C@H](C)[C@@H](O)[C@@H](CCC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC3=CC=CC=C3O)C(=O)N3CCC[C@H](N3)C(=O)O1)[C@H](C)C=C2C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C60H89N5O12/c1-11-43-32-40(8)60(63-55(43)71)39(7)31-38(6)52(77-60)34-50(69)36(4)21-14-12-15-22-37(5)51-27-17-13-16-25-48(67)42(10)54(70)45(29-28-41(9)66)56(72)62-53(35(2)3)57(73)61-47(33-44-23-18-19-26-49(44)68)58(74)65-30-20-24-46(64-65)59(75)76-51/h12-13,15-19,22-23,25-26,31,35-36,38,40,42-43,45-48,50-54,64,67-70H,11,14,20-21,24,27-30,32-34H2,1-10H3,(H,61,73)(H,62,72)(H,63,71)/b15-12+,17-13-,25-16-,37-22+/t36-,38+,40-,42-,43-,45+,46-,47-,48-,50-,51-,52-,53-,54+,60-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | OOMJFCAHDKEMST-BFORZKNESA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA012109 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
