Showing NP-Card for Sanglifehrin A (NP0001764)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-10-21 16:13:45 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:45:12 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0001764 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Sanglifehrin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Sanglifehrin A is found in Streptomyces. It was first documented in 1999 (PMID: 10480571). 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,4S,5S,6R,9S,11S)-9-ethyl-4,8-dihydroxy-3,5,11-trimethyl-1-oxa-7-azaspiro[5.5]Undec-7-en-2-yl]-9-hydroxy-8-methyldeca-2,4-dien-2-yl]-5,8,10,12-tetrahydroxy-3-[(3-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 NP0001764 (Sanglifehrin A)
Mrv1652307012117053D
169173 0 0 0 0 999 V2000
12.7485 4.9620 -0.7654 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6900 3.9446 0.3236 C 0 0 1 0 0 0 0 0 0 0 0 0
11.4872 3.0598 0.1660 C 0 0 1 0 0 0 0 0 0 0 0 0
11.4778 2.3030 -1.1443 C 0 0 1 0 0 0 0 0 0 0 0 0
12.1885 1.0098 -0.9356 C 0 0 2 0 0 0 0 0 0 0 0 0
12.5236 0.3401 -2.2675 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4421 0.0784 -0.0288 C 0 0 1 0 0 0 0 0 0 0 0 0
11.0149 0.7998 1.1517 N 0 0 0 0 0 0 0 0 0 0 0 0
11.3938 2.1446 1.3240 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6584 2.5862 2.4646 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2717 -0.3132 -0.6732 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7668 -1.4847 -0.1405 C 0 0 1 0 0 0 0 0 0 0 0 0
8.3719 -1.7156 -0.6243 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4287 -0.6065 -0.2395 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4724 -0.5202 1.1791 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9758 -1.0485 -0.4967 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1411 0.1592 -0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7396 -1.4934 -1.8936 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3667 -1.9771 -2.1357 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2392 -1.0747 -1.9441 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3027 -1.3882 -1.0653 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1381 -0.5526 -0.8091 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2310 -0.9293 0.1054 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5394 -2.2223 0.7906 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0100 -0.2509 0.4259 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0868 1.1576 -0.1044 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9257 1.9488 0.8468 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2107 3.2208 0.6244 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3326 3.7435 -0.7227 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9952 3.0976 -1.6734 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1507 2.2325 -1.3919 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5002 1.5641 -2.5713 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3485 2.9751 -0.8186 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5526 2.5762 0.6129 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5380 2.8651 -1.6958 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6851 1.5972 -2.2980 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8718 3.1682 -1.0455 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.9834 4.6718 -0.7949 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.2912 4.9881 -0.1575 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.5513 4.4140 1.1626 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5131 3.8722 2.0958 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7166 4.3558 1.5794 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8882 2.7712 -2.0869 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3445 3.6716 -2.8120 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2870 1.4291 -2.2114 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.5984 0.5509 -1.1051 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.1324 0.5362 -1.0326 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.6469 -0.3259 0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7332 1.9030 -1.0912 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1590 -0.8437 -1.3809 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0743 -1.6785 -1.7540 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8856 -1.3811 -1.2937 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.8872 -1.2327 -0.2382 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.3978 -1.5787 1.1024 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8941 -2.9130 1.3616 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1812 -3.3259 1.1704 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6224 -4.6060 1.4358 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6894 -5.5440 1.9331 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4208 -5.1410 2.1228 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4818 -6.0757 2.6187 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0111 -3.8613 1.8507 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6419 -1.8408 -0.6822 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5172 -2.0301 -1.9525 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4901 -2.2802 0.0719 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9866 -3.6199 -0.1531 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7399 -3.8571 0.6110 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8632 -3.4159 2.0511 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2025 -1.9377 2.1086 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8393 -1.4574 0.9567 N 0 0 2 0 0 0 0 0 0 0 0 0
-2.0051 -1.1443 2.5464 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5949 -1.3828 3.7016 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4271 -0.2478 1.7463 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6551 -2.5911 -0.6702 C 0 0 2 0 0 0 0 0 0 0 0 0
10.1149 -3.9601 -0.4067 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0399 -2.3897 -0.1346 C 0 0 2 0 0 0 0 0 0 0 0 0
12.1861 -3.3342 0.9119 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3164 -1.0507 0.4308 C 0 0 2 0 0 0 0 0 0 0 0 0
12.4471 -1.0876 1.9609 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6550 5.9912 -0.3308 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9227 4.8557 -1.4736 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7520 4.9782 -1.2768 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6345 3.3428 0.3676 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5604 4.4748 1.3106 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5780 3.7261 0.1775 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4305 2.1591 -1.5070 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9936 2.8892 -1.9063 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1810 1.2534 -0.4445 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2348 -0.4851 -2.1135 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5998 0.0172 -2.7656 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0468 1.1016 -2.8799 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4169 0.3269 1.8907 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7274 -1.4683 0.9684 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3796 -1.7290 -1.7591 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9673 -2.7058 -0.3344 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6652 0.3673 -0.6401 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6413 0.4198 1.4667 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7803 -1.8606 0.2255 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7271 0.8407 0.6126 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2611 -0.1193 0.4994 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9116 0.7859 -0.9620 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5156 -2.2610 -2.2016 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0147 -0.6113 -2.5546 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2209 -2.9336 -1.5649 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3377 -2.3107 -3.2304 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1686 -0.1580 -2.5117 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4487 -2.3402 -0.5304 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9469 0.3644 -1.3226 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1752 -2.4482 1.5843 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6498 -3.0551 0.0742 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5666 -2.0736 1.2522 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8032 -0.8075 -0.2201 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5024 1.1167 -1.1260 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0882 1.6382 -0.2251 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3345 1.5150 1.7520 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3441 3.8585 1.4895 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8905 4.6946 -0.9839 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6705 3.2073 -2.7087 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8871 1.4119 -0.6758 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8621 0.8266 -2.7709 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0598 4.0735 -0.7949 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3602 3.4165 1.3192 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7602 1.8005 0.8539 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4930 2.0517 0.8335 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3758 3.5980 -2.5543 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8700 1.6905 -3.2490 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0149 2.5959 -0.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1296 5.0008 -0.1277 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8111 5.2180 -1.7420 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1021 4.7190 -0.8902 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3684 6.1117 -0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5520 4.2864 1.7542 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5679 2.7714 2.1013 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6969 4.2918 3.1173 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3749 1.0068 -3.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1694 0.9630 -0.1977 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4266 0.0207 -1.9960 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8235 -1.3380 -0.2860 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6704 0.0792 0.3384 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0306 -0.2733 0.9897 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8509 2.1973 -2.1579 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7970 1.7841 -0.7234 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2331 2.6541 -0.4853 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5924 -2.0000 -2.1239 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7067 -0.1096 -0.1941 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2239 -0.8633 1.3365 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6193 -1.3488 1.8574 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8928 -2.6243 0.7968 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6199 -4.9705 1.3016 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0157 -6.5532 2.1507 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4108 -6.1034 3.6369 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9758 -3.5832 2.0278 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7899 -4.3453 0.1023 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7471 -3.7978 -1.2282 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5209 -4.9574 0.6233 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8996 -3.4061 0.0626 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9357 -3.6008 2.6003 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6618 -4.0379 2.5005 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9352 -1.8559 2.9609 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4631 -0.6569 1.2097 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6786 -2.4517 -1.7860 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4376 -3.9878 0.4841 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9360 -4.6788 -0.1605 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5525 -4.3263 -1.2993 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7640 -2.7137 -0.8996 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3078 -3.3258 1.3904 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3674 -0.7878 0.0940 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3518 -1.7385 2.1424 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6132 -1.5858 2.4487 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6977 -0.0910 2.3369 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
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46 50 1 0 0 0 0
50 51 2 0 0 0 0
50 52 1 0 0 0 0
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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 1 0 0 0 0
59 61 2 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 1 0 0 0 0
75 77 1 0 0 0 0
77 78 1 0 0 0 0
9 3 1 0 0 0 0
72 25 1 0 0 0 0
77 7 1 0 0 0 0
61 55 1 0 0 0 0
69 64 1 0 0 0 0
1 79 1 0 0 0 0
1 80 1 0 0 0 0
1 81 1 0 0 0 0
2 82 1 0 0 0 0
2 83 1 0 0 0 0
3 84 1 6 0 0 0
4 85 1 0 0 0 0
4 86 1 0 0 0 0
5 87 1 1 0 0 0
6 88 1 0 0 0 0
6 89 1 0 0 0 0
6 90 1 0 0 0 0
8 91 1 0 0 0 0
12 92 1 1 0 0 0
13 93 1 0 0 0 0
13 94 1 0 0 0 0
14 95 1 6 0 0 0
15 96 1 0 0 0 0
16 97 1 1 0 0 0
17 98 1 0 0 0 0
17 99 1 0 0 0 0
17100 1 0 0 0 0
18101 1 0 0 0 0
18102 1 0 0 0 0
19103 1 0 0 0 0
19104 1 0 0 0 0
20105 1 0 0 0 0
21106 1 0 0 0 0
22107 1 0 0 0 0
24108 1 0 0 0 0
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25111 1 6 0 0 0
26112 1 0 0 0 0
26113 1 0 0 0 0
27114 1 0 0 0 0
28115 1 0 0 0 0
29116 1 0 0 0 0
30117 1 0 0 0 0
31118 1 1 0 0 0
32119 1 0 0 0 0
33120 1 1 0 0 0
34121 1 0 0 0 0
34122 1 0 0 0 0
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35124 1 6 0 0 0
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38128 1 0 0 0 0
39129 1 0 0 0 0
39130 1 0 0 0 0
41131 1 0 0 0 0
41132 1 0 0 0 0
41133 1 0 0 0 0
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49140 1 0 0 0 0
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49142 1 0 0 0 0
52143 1 0 0 0 0
53144 1 1 0 0 0
54145 1 0 0 0 0
54146 1 0 0 0 0
56147 1 0 0 0 0
57148 1 0 0 0 0
58149 1 0 0 0 0
60150 1 0 0 0 0
61151 1 0 0 0 0
65152 1 0 0 0 0
65153 1 0 0 0 0
66154 1 0 0 0 0
66155 1 0 0 0 0
67156 1 0 0 0 0
67157 1 0 0 0 0
68158 1 1 0 0 0
69159 1 0 0 0 0
73160 1 6 0 0 0
74161 1 0 0 0 0
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75164 1 6 0 0 0
76165 1 0 0 0 0
77166 1 6 0 0 0
78167 1 0 0 0 0
78168 1 0 0 0 0
78169 1 0 0 0 0
M END
3D MOL for NP0001764 (Sanglifehrin A)
RDKit 3D
169173 0 0 0 0 0 0 0 0999 V2000
12.7485 4.9620 -0.7654 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6900 3.9446 0.3236 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4872 3.0598 0.1660 C 0 0 1 0 0 0 0 0 0 0 0 0
11.4778 2.3030 -1.1443 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1885 1.0098 -0.9356 C 0 0 2 0 0 0 0 0 0 0 0 0
12.5236 0.3401 -2.2675 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4421 0.0784 -0.0288 C 0 0 1 0 0 0 0 0 0 0 0 0
11.0149 0.7998 1.1517 N 0 0 0 0 0 0 0 0 0 0 0 0
11.3938 2.1446 1.3240 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6584 2.5862 2.4646 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2717 -0.3132 -0.6732 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7668 -1.4847 -0.1405 C 0 0 1 0 0 0 0 0 0 0 0 0
8.3719 -1.7156 -0.6243 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4287 -0.6065 -0.2395 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4724 -0.5202 1.1791 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9758 -1.0485 -0.4967 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1411 0.1592 -0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7396 -1.4934 -1.8936 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3667 -1.9771 -2.1357 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2392 -1.0747 -1.9441 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3027 -1.3882 -1.0653 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1381 -0.5526 -0.8091 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2310 -0.9293 0.1054 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5394 -2.2223 0.7906 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0100 -0.2509 0.4259 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0868 1.1576 -0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9257 1.9488 0.8468 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2107 3.2208 0.6244 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3326 3.7435 -0.7227 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9952 3.0976 -1.6734 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1507 2.2325 -1.3919 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5002 1.5641 -2.5713 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3485 2.9751 -0.8186 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5526 2.5762 0.6129 C 0 0 0 0 0 0 0 0 0 0 0 0
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-7.3978 -1.5787 1.1024 C 0 0 0 0 0 0 0 0 0 0 0 0
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10.6551 -2.5911 -0.6702 C 0 0 2 0 0 0 0 0 0 0 0 0
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12.0399 -2.3897 -0.1346 C 0 0 2 0 0 0 0 0 0 0 0 0
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12.3164 -1.0507 0.4308 C 0 0 2 0 0 0 0 0 0 0 0 0
12.4471 -1.0876 1.9609 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6550 5.9912 -0.3308 H 0 0 0 0 0 0 0 0 0 0 0 0
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13.7520 4.9782 -1.2768 H 0 0 0 0 0 0 0 0 0 0 0 0
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10.4169 0.3269 1.8907 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.2611 -0.1193 0.4994 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9116 0.7859 -0.9620 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.2209 -2.9336 -1.5649 H 0 0 0 0 0 0 0 0 0 0 0 0
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10.6786 -2.4517 -1.7860 H 0 0 0 0 0 0 0 0 0 0 0 0
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12.7640 -2.7137 -0.8996 H 0 0 0 0 0 0 0 0 0 0 0 0
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11.6132 -1.5858 2.4487 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6977 -0.0910 2.3369 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
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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
23 25 1 0
25 26 1 0
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30 31 1 0
31 32 1 0
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43 45 1 0
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50 52 1 0
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53 54 1 0
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56 57 1 0
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59 60 1 0
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53 62 1 0
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12 73 1 0
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9 3 1 0
72 25 1 0
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61 55 1 0
69 64 1 0
1 79 1 0
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12 92 1 1
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14 95 1 6
15 96 1 0
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17100 1 0
18101 1 0
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20105 1 0
21106 1 0
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24108 1 0
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25111 1 6
26112 1 0
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27114 1 0
28115 1 0
29116 1 0
30117 1 0
31118 1 1
32119 1 0
33120 1 1
34121 1 0
34122 1 0
34123 1 0
35124 1 6
36125 1 0
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38128 1 0
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41131 1 0
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45134 1 0
46135 1 1
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48137 1 0
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49140 1 0
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74161 1 0
74162 1 0
74163 1 0
75164 1 6
76165 1 0
77166 1 6
78167 1 0
78168 1 0
78169 1 0
M END
3D SDF for NP0001764 (Sanglifehrin A)
Mrv1652307012117053D
169173 0 0 0 0 999 V2000
12.7485 4.9620 -0.7654 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6900 3.9446 0.3236 C 0 0 1 0 0 0 0 0 0 0 0 0
11.4872 3.0598 0.1660 C 0 0 1 0 0 0 0 0 0 0 0 0
11.4778 2.3030 -1.1443 C 0 0 1 0 0 0 0 0 0 0 0 0
12.1885 1.0098 -0.9356 C 0 0 2 0 0 0 0 0 0 0 0 0
12.5236 0.3401 -2.2675 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4421 0.0784 -0.0288 C 0 0 1 0 0 0 0 0 0 0 0 0
11.0149 0.7998 1.1517 N 0 0 0 0 0 0 0 0 0 0 0 0
11.3938 2.1446 1.3240 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6584 2.5862 2.4646 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2717 -0.3132 -0.6732 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7668 -1.4847 -0.1405 C 0 0 1 0 0 0 0 0 0 0 0 0
8.3719 -1.7156 -0.6243 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4287 -0.6065 -0.2395 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4724 -0.5202 1.1791 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9758 -1.0485 -0.4967 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1411 0.1592 -0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7396 -1.4934 -1.8936 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3667 -1.9771 -2.1357 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2392 -1.0747 -1.9441 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3027 -1.3882 -1.0653 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1381 -0.5526 -0.8091 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2310 -0.9293 0.1054 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5394 -2.2223 0.7906 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0100 -0.2509 0.4259 C 0 0 2 0 0 0 0 0 0 0 0 0
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-2.2107 3.2208 0.6244 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.5526 2.5762 0.6129 C 0 0 0 0 0 0 0 0 0 0 0 0
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-10.7166 4.3558 1.5794 O 0 0 0 0 0 0 0 0 0 0 0 0
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-9.3445 3.6716 -2.8120 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2870 1.4291 -2.2114 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.5984 0.5509 -1.1051 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.1324 0.5362 -1.0326 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.6469 -0.3259 0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7332 1.9030 -1.0912 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1590 -0.8437 -1.3809 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.5172 -2.0301 -1.9525 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4901 -2.2802 0.0719 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9866 -3.6199 -0.1531 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7399 -3.8571 0.6110 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8632 -3.4159 2.0511 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2025 -1.9377 2.1086 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8393 -1.4574 0.9567 N 0 0 2 0 0 0 0 0 0 0 0 0
-2.0051 -1.1443 2.5464 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5949 -1.3828 3.7016 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4271 -0.2478 1.7463 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6551 -2.5911 -0.6702 C 0 0 2 0 0 0 0 0 0 0 0 0
10.1149 -3.9601 -0.4067 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0399 -2.3897 -0.1346 C 0 0 2 0 0 0 0 0 0 0 0 0
12.1861 -3.3342 0.9119 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3164 -1.0507 0.4308 C 0 0 2 0 0 0 0 0 0 0 0 0
12.4471 -1.0876 1.9609 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6550 5.9912 -0.3308 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9227 4.8557 -1.4736 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7520 4.9782 -1.2768 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6345 3.3428 0.3676 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5604 4.4748 1.3106 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5780 3.7261 0.1775 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4305 2.1591 -1.5070 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9936 2.8892 -1.9063 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1810 1.2534 -0.4445 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2348 -0.4851 -2.1135 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5998 0.0172 -2.7656 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0468 1.1016 -2.8799 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4169 0.3269 1.8907 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7274 -1.4683 0.9684 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3796 -1.7290 -1.7591 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9673 -2.7058 -0.3344 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6652 0.3673 -0.6401 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6413 0.4198 1.4667 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7803 -1.8606 0.2255 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7271 0.8407 0.6126 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2611 -0.1193 0.4994 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9116 0.7859 -0.9620 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5156 -2.2610 -2.2016 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0147 -0.6113 -2.5546 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2209 -2.9336 -1.5649 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3377 -2.3107 -3.2304 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1686 -0.1580 -2.5117 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4487 -2.3402 -0.5304 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9469 0.3644 -1.3226 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1752 -2.4482 1.5843 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6498 -3.0551 0.0742 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5666 -2.0736 1.2522 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8032 -0.8075 -0.2201 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5024 1.1167 -1.1260 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0882 1.6382 -0.2251 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3345 1.5150 1.7520 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3441 3.8585 1.4895 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8905 4.6946 -0.9839 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6705 3.2073 -2.7087 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8871 1.4119 -0.6758 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8621 0.8266 -2.7709 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0598 4.0735 -0.7949 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3602 3.4165 1.3192 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7602 1.8005 0.8539 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4930 2.0517 0.8335 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3758 3.5980 -2.5543 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8700 1.6905 -3.2490 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0149 2.5959 -0.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1296 5.0008 -0.1277 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8111 5.2180 -1.7420 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1021 4.7190 -0.8902 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3684 6.1117 -0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5520 4.2864 1.7542 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5679 2.7714 2.1013 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6969 4.2918 3.1173 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3749 1.0068 -3.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1694 0.9630 -0.1977 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4266 0.0207 -1.9960 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8235 -1.3380 -0.2860 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6704 0.0792 0.3384 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0306 -0.2733 0.9897 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8509 2.1973 -2.1579 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7970 1.7841 -0.7234 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2331 2.6541 -0.4853 H 0 0 0 0 0 0 0 0 0 0 0 0
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-9.0157 -6.5532 2.1507 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.9758 -3.5832 2.0278 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7899 -4.3453 0.1023 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7471 -3.7978 -1.2282 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5209 -4.9574 0.6233 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8996 -3.4061 0.0626 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9357 -3.6008 2.6003 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6618 -4.0379 2.5005 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9352 -1.8559 2.9609 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4631 -0.6569 1.2097 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6786 -2.4517 -1.7860 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4376 -3.9878 0.4841 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9360 -4.6788 -0.1605 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5525 -4.3263 -1.2993 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7640 -2.7137 -0.8996 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3078 -3.3258 1.3904 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3674 -0.7878 0.0940 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3518 -1.7385 2.1424 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6132 -1.5858 2.4487 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6977 -0.0910 2.3369 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
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23 25 1 0 0 0 0
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27 28 2 0 0 0 0
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37 43 1 0 0 0 0
43 44 2 0 0 0 0
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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 1 0 0 0 0
59 61 2 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 1 0 0 0 0
75 77 1 0 0 0 0
77 78 1 0 0 0 0
9 3 1 0 0 0 0
72 25 1 0 0 0 0
77 7 1 0 0 0 0
61 55 1 0 0 0 0
69 64 1 0 0 0 0
1 79 1 0 0 0 0
1 80 1 0 0 0 0
1 81 1 0 0 0 0
2 82 1 0 0 0 0
2 83 1 0 0 0 0
3 84 1 6 0 0 0
4 85 1 0 0 0 0
4 86 1 0 0 0 0
5 87 1 1 0 0 0
6 88 1 0 0 0 0
6 89 1 0 0 0 0
6 90 1 0 0 0 0
8 91 1 0 0 0 0
12 92 1 1 0 0 0
13 93 1 0 0 0 0
13 94 1 0 0 0 0
14 95 1 6 0 0 0
15 96 1 0 0 0 0
16 97 1 1 0 0 0
17 98 1 0 0 0 0
17 99 1 0 0 0 0
17100 1 0 0 0 0
18101 1 0 0 0 0
18102 1 0 0 0 0
19103 1 0 0 0 0
19104 1 0 0 0 0
20105 1 0 0 0 0
21106 1 0 0 0 0
22107 1 0 0 0 0
24108 1 0 0 0 0
24109 1 0 0 0 0
24110 1 0 0 0 0
25111 1 6 0 0 0
26112 1 0 0 0 0
26113 1 0 0 0 0
27114 1 0 0 0 0
28115 1 0 0 0 0
29116 1 0 0 0 0
30117 1 0 0 0 0
31118 1 1 0 0 0
32119 1 0 0 0 0
33120 1 1 0 0 0
34121 1 0 0 0 0
34122 1 0 0 0 0
34123 1 0 0 0 0
35124 1 6 0 0 0
36125 1 0 0 0 0
37126 1 1 0 0 0
38127 1 0 0 0 0
38128 1 0 0 0 0
39129 1 0 0 0 0
39130 1 0 0 0 0
41131 1 0 0 0 0
41132 1 0 0 0 0
41133 1 0 0 0 0
45134 1 0 0 0 0
46135 1 1 0 0 0
47136 1 6 0 0 0
48137 1 0 0 0 0
48138 1 0 0 0 0
48139 1 0 0 0 0
49140 1 0 0 0 0
49141 1 0 0 0 0
49142 1 0 0 0 0
52143 1 0 0 0 0
53144 1 1 0 0 0
54145 1 0 0 0 0
54146 1 0 0 0 0
56147 1 0 0 0 0
57148 1 0 0 0 0
58149 1 0 0 0 0
60150 1 0 0 0 0
61151 1 0 0 0 0
65152 1 0 0 0 0
65153 1 0 0 0 0
66154 1 0 0 0 0
66155 1 0 0 0 0
67156 1 0 0 0 0
67157 1 0 0 0 0
68158 1 1 0 0 0
69159 1 0 0 0 0
73160 1 6 0 0 0
74161 1 0 0 0 0
74162 1 0 0 0 0
74163 1 0 0 0 0
75164 1 6 0 0 0
76165 1 0 0 0 0
77166 1 6 0 0 0
78167 1 0 0 0 0
78168 1 0 0 0 0
78169 1 0 0 0 0
M END
> <DATABASE_ID>
NP0001764
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C([H])C(=C([H])C([H])=C1[H])C([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@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]1([H])C([H])([H])[H])\C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C60H91N5O13/c1-11-43-30-37(6)60(63-55(43)72)41(10)53(70)40(9)51(78-60)33-49(69)35(4)20-14-12-15-21-36(5)50-26-17-13-16-25-48(68)39(8)54(71)45(28-27-38(7)66)56(73)62-52(34(2)3)57(74)61-47(32-42-22-18-23-44(67)31-42)58(75)65-29-19-24-46(64-65)59(76)77-50/h12-13,15-18,21-23,25,31,34-35,37,39-41,43,45-54,64,67-71H,11,14,19-20,24,26-30,32-33H2,1-10H3,(H,61,74)(H,62,73)(H,63,72)/b15-12+,17-13-,25-16-,36-21+/t35-,37-,39-,40-,41-,43-,45+,46-,47-,48-,49-,50-,51-,52-,53-,54+,60+/m0/s1
> <INCHI_KEY>
ONJZYZYZIKTIEG-JHEQUYBESA-N
> <FORMULA>
C60H91N5O13
> <MOLECULAR_WEIGHT>
1090.41
> <EXACT_MASS>
1089.66133801
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_ATOM_COUNT>
169
> <JCHEM_AVERAGE_POLARIZABILITY>
121.51088630849468
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <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,4S,5S,6R,9S,11S)-9-ethyl-4-hydroxy-3,5,11-trimethyl-8-oxo-1-oxa-7-azaspiro[5.5]undecan-2-yl]-9-hydroxy-8-methyldeca-2,4-dien-2-yl]-10,12-dihydroxy-3-[(3-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>
4.52
> <JCHEM_LOGP>
5.74741490366667
> <ALOGPS_LOGS>
-4.98
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.075050449865806
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.448806412432765
> <JCHEM_PKA_STRONGEST_BASIC>
0.8173904116902062
> <JCHEM_POLAR_SURFACE_AREA>
273.39
> <JCHEM_REFRACTIVITY>
310.58410000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
15
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.14e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,9R,10R,11S,12S,13Z,15Z,18S,21S)-18-[(2E,4E,8S,9S)-10-[(2S,3R,4S,5S,6R,9S,11S)-9-ethyl-4-hydroxy-3,5,11-trimethyl-8-oxo-1-oxa-7-azaspiro[5.5]undecan-2-yl]-9-hydroxy-8-methyldeca-2,4-dien-2-yl]-10,12-dihydroxy-3-[(3-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 NP0001764 (Sanglifehrin A)
RDKit 3D
169173 0 0 0 0 0 0 0 0999 V2000
12.7485 4.9620 -0.7654 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6900 3.9446 0.3236 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4872 3.0598 0.1660 C 0 0 1 0 0 0 0 0 0 0 0 0
11.4778 2.3030 -1.1443 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1885 1.0098 -0.9356 C 0 0 2 0 0 0 0 0 0 0 0 0
12.5236 0.3401 -2.2675 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4421 0.0784 -0.0288 C 0 0 1 0 0 0 0 0 0 0 0 0
11.0149 0.7998 1.1517 N 0 0 0 0 0 0 0 0 0 0 0 0
11.3938 2.1446 1.3240 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6584 2.5862 2.4646 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2717 -0.3132 -0.6732 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7668 -1.4847 -0.1405 C 0 0 1 0 0 0 0 0 0 0 0 0
8.3719 -1.7156 -0.6243 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4287 -0.6065 -0.2395 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4724 -0.5202 1.1791 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9758 -1.0485 -0.4967 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1411 0.1592 -0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7396 -1.4934 -1.8936 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3667 -1.9771 -2.1357 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2392 -1.0747 -1.9441 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3027 -1.3882 -1.0653 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1381 -0.5526 -0.8091 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2310 -0.9293 0.1054 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5394 -2.2223 0.7906 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0100 -0.2509 0.4259 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0868 1.1576 -0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9257 1.9488 0.8468 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2107 3.2208 0.6244 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3326 3.7435 -0.7227 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9952 3.0976 -1.6734 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1507 2.2325 -1.3919 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5002 1.5641 -2.5713 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3485 2.9751 -0.8186 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5526 2.5762 0.6129 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5380 2.8651 -1.6958 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6851 1.5972 -2.2980 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8718 3.1682 -1.0455 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.9834 4.6718 -0.7949 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2912 4.9881 -0.1575 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5513 4.4140 1.1626 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5131 3.8722 2.0958 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7166 4.3558 1.5794 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8882 2.7712 -2.0869 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3445 3.6716 -2.8120 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2870 1.4291 -2.2114 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.5984 0.5509 -1.1051 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.1324 0.5362 -1.0326 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.6469 -0.3259 0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7332 1.9030 -1.0912 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1590 -0.8437 -1.3809 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0743 -1.6785 -1.7540 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8856 -1.3811 -1.2937 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.8872 -1.2327 -0.2382 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.3978 -1.5787 1.1024 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8941 -2.9130 1.3616 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1812 -3.3259 1.1704 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6224 -4.6060 1.4358 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6894 -5.5440 1.9331 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4208 -5.1410 2.1228 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4818 -6.0757 2.6187 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0111 -3.8613 1.8507 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6419 -1.8408 -0.6822 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5172 -2.0301 -1.9525 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4901 -2.2802 0.0719 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9866 -3.6199 -0.1531 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7399 -3.8571 0.6110 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8632 -3.4159 2.0511 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2025 -1.9377 2.1086 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8393 -1.4574 0.9567 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0051 -1.1443 2.5464 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5949 -1.3828 3.7016 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4271 -0.2478 1.7463 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6551 -2.5911 -0.6702 C 0 0 2 0 0 0 0 0 0 0 0 0
10.1149 -3.9601 -0.4067 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0399 -2.3897 -0.1346 C 0 0 2 0 0 0 0 0 0 0 0 0
12.1861 -3.3342 0.9119 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3164 -1.0507 0.4308 C 0 0 2 0 0 0 0 0 0 0 0 0
12.4471 -1.0876 1.9609 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6550 5.9912 -0.3308 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9227 4.8557 -1.4736 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7520 4.9782 -1.2768 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6345 3.3428 0.3676 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5604 4.4748 1.3106 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5780 3.7261 0.1775 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4305 2.1591 -1.5070 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9936 2.8892 -1.9063 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1810 1.2534 -0.4445 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2348 -0.4851 -2.1135 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5998 0.0172 -2.7656 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0468 1.1016 -2.8799 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4169 0.3269 1.8907 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7274 -1.4683 0.9684 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3796 -1.7290 -1.7591 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9673 -2.7058 -0.3344 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6652 0.3673 -0.6401 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6413 0.4198 1.4667 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7803 -1.8606 0.2255 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7271 0.8407 0.6126 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2611 -0.1193 0.4994 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9116 0.7859 -0.9620 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5156 -2.2610 -2.2016 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0147 -0.6113 -2.5546 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2209 -2.9336 -1.5649 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3377 -2.3107 -3.2304 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1686 -0.1580 -2.5117 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0001764 (Sanglifehrin A)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 12.749 4.962 -0.765 0.00 0.00 C+0 HETATM 2 C UNK 0 12.690 3.945 0.324 0.00 0.00 C+0 HETATM 3 C UNK 0 11.487 3.060 0.166 0.00 0.00 C+0 HETATM 4 C UNK 0 11.478 2.303 -1.144 0.00 0.00 C+0 HETATM 5 C UNK 0 12.188 1.010 -0.936 0.00 0.00 C+0 HETATM 6 C UNK 0 12.524 0.340 -2.268 0.00 0.00 C+0 HETATM 7 C UNK 0 11.442 0.078 -0.029 0.00 0.00 C+0 HETATM 8 N UNK 0 11.015 0.800 1.152 0.00 0.00 N+0 HETATM 9 C UNK 0 11.394 2.145 1.324 0.00 0.00 C+0 HETATM 10 O UNK 0 11.658 2.586 2.465 0.00 0.00 O+0 HETATM 11 O UNK 0 10.272 -0.313 -0.673 0.00 0.00 O+0 HETATM 12 C UNK 0 9.767 -1.485 -0.141 0.00 0.00 C+0 HETATM 13 C UNK 0 8.372 -1.716 -0.624 0.00 0.00 C+0 HETATM 14 C UNK 0 7.429 -0.607 -0.240 0.00 0.00 C+0 HETATM 15 O UNK 0 7.472 -0.520 1.179 0.00 0.00 O+0 HETATM 16 C UNK 0 5.976 -1.048 -0.497 0.00 0.00 C+0 HETATM 17 C UNK 0 5.141 0.159 -0.084 0.00 0.00 C+0 HETATM 18 C UNK 0 5.740 -1.493 -1.894 0.00 0.00 C+0 HETATM 19 C UNK 0 4.367 -1.977 -2.136 0.00 0.00 C+0 HETATM 20 C UNK 0 3.239 -1.075 -1.944 0.00 0.00 C+0 HETATM 21 C UNK 0 2.303 -1.388 -1.065 0.00 0.00 C+0 HETATM 22 C UNK 0 1.138 -0.553 -0.809 0.00 0.00 C+0 HETATM 23 C UNK 0 0.231 -0.929 0.105 0.00 0.00 C+0 HETATM 24 C UNK 0 0.539 -2.222 0.791 0.00 0.00 C+0 HETATM 25 C UNK 0 -1.010 -0.251 0.426 0.00 0.00 C+0 HETATM 26 C UNK 0 -1.087 1.158 -0.104 0.00 0.00 C+0 HETATM 27 C UNK 0 -1.926 1.949 0.847 0.00 0.00 C+0 HETATM 28 C UNK 0 -2.211 3.221 0.624 0.00 0.00 C+0 HETATM 29 C UNK 0 -2.333 3.744 -0.723 0.00 0.00 C+0 HETATM 30 C UNK 0 -2.995 3.098 -1.673 0.00 0.00 C+0 HETATM 31 C UNK 0 -4.151 2.232 -1.392 0.00 0.00 C+0 HETATM 32 O UNK 0 -4.500 1.564 -2.571 0.00 0.00 O+0 HETATM 33 C UNK 0 -5.348 2.975 -0.819 0.00 0.00 C+0 HETATM 34 C UNK 0 -5.553 2.576 0.613 0.00 0.00 C+0 HETATM 35 C UNK 0 -6.538 2.865 -1.696 0.00 0.00 C+0 HETATM 36 O UNK 0 -6.685 1.597 -2.298 0.00 0.00 O+0 HETATM 37 C UNK 0 -7.872 3.168 -1.046 0.00 0.00 C+0 HETATM 38 C UNK 0 -7.983 4.672 -0.795 0.00 0.00 C+0 HETATM 39 C UNK 0 -9.291 4.988 -0.158 0.00 0.00 C+0 HETATM 40 C UNK 0 -9.551 4.414 1.163 0.00 0.00 C+0 HETATM 41 C UNK 0 -8.513 3.872 2.096 0.00 0.00 C+0 HETATM 42 O UNK 0 -10.717 4.356 1.579 0.00 0.00 O+0 HETATM 43 C UNK 0 -8.888 2.771 -2.087 0.00 0.00 C+0 HETATM 44 O UNK 0 -9.345 3.672 -2.812 0.00 0.00 O+0 HETATM 45 N UNK 0 -9.287 1.429 -2.211 0.00 0.00 N+0 HETATM 46 C UNK 0 -9.598 0.551 -1.105 0.00 0.00 C+0 HETATM 47 C UNK 0 -11.132 0.536 -1.033 0.00 0.00 C+0 HETATM 48 C UNK 0 -11.647 -0.326 0.082 0.00 0.00 C+0 HETATM 49 C UNK 0 -11.733 1.903 -1.091 0.00 0.00 C+0 HETATM 50 C UNK 0 -9.159 -0.844 -1.381 0.00 0.00 C+0 HETATM 51 O UNK 0 -10.074 -1.679 -1.754 0.00 0.00 O+0 HETATM 52 N UNK 0 -7.886 -1.381 -1.294 0.00 0.00 N+0 HETATM 53 C UNK 0 -6.887 -1.233 -0.238 0.00 0.00 C+0 HETATM 54 C UNK 0 -7.398 -1.579 1.102 0.00 0.00 C+0 HETATM 55 C UNK 0 -7.894 -2.913 1.362 0.00 0.00 C+0 HETATM 56 C UNK 0 -9.181 -3.326 1.170 0.00 0.00 C+0 HETATM 57 C UNK 0 -9.622 -4.606 1.436 0.00 0.00 C+0 HETATM 58 C UNK 0 -8.689 -5.544 1.933 0.00 0.00 C+0 HETATM 59 C UNK 0 -7.421 -5.141 2.123 0.00 0.00 C+0 HETATM 60 O UNK 0 -6.482 -6.076 2.619 0.00 0.00 O+0 HETATM 61 C UNK 0 -7.011 -3.861 1.851 0.00 0.00 C+0 HETATM 62 C UNK 0 -5.642 -1.841 -0.682 0.00 0.00 C+0 HETATM 63 O UNK 0 -5.517 -2.030 -1.952 0.00 0.00 O+0 HETATM 64 N UNK 0 -4.490 -2.280 0.072 0.00 0.00 N+0 HETATM 65 C UNK 0 -3.987 -3.620 -0.153 0.00 0.00 C+0 HETATM 66 C UNK 0 -2.740 -3.857 0.611 0.00 0.00 C+0 HETATM 67 C UNK 0 -2.863 -3.416 2.051 0.00 0.00 C+0 HETATM 68 C UNK 0 -3.203 -1.938 2.109 0.00 0.00 C+0 HETATM 69 N UNK 0 -3.839 -1.457 0.957 0.00 0.00 N+0 HETATM 70 C UNK 0 -2.005 -1.144 2.546 0.00 0.00 C+0 HETATM 71 O UNK 0 -1.595 -1.383 3.702 0.00 0.00 O+0 HETATM 72 O UNK 0 -1.427 -0.248 1.746 0.00 0.00 O+0 HETATM 73 C UNK 0 10.655 -2.591 -0.670 0.00 0.00 C+0 HETATM 74 C UNK 0 10.115 -3.960 -0.407 0.00 0.00 C+0 HETATM 75 C UNK 0 12.040 -2.390 -0.135 0.00 0.00 C+0 HETATM 76 O UNK 0 12.186 -3.334 0.912 0.00 0.00 O+0 HETATM 77 C UNK 0 12.316 -1.051 0.431 0.00 0.00 C+0 HETATM 78 C UNK 0 12.447 -1.088 1.961 0.00 0.00 C+0 HETATM 79 H UNK 0 12.655 5.991 -0.331 0.00 0.00 H+0 HETATM 80 H UNK 0 11.923 4.856 -1.474 0.00 0.00 H+0 HETATM 81 H UNK 0 13.752 4.978 -1.277 0.00 0.00 H+0 HETATM 82 H UNK 0 13.634 3.343 0.368 0.00 0.00 H+0 HETATM 83 H UNK 0 12.560 4.475 1.311 0.00 0.00 H+0 HETATM 84 H UNK 0 10.578 3.726 0.178 0.00 0.00 H+0 HETATM 85 H UNK 0 10.431 2.159 -1.507 0.00 0.00 H+0 HETATM 86 H UNK 0 11.994 2.889 -1.906 0.00 0.00 H+0 HETATM 87 H UNK 0 13.181 1.253 -0.445 0.00 0.00 H+0 HETATM 88 H UNK 0 13.235 -0.485 -2.114 0.00 0.00 H+0 HETATM 89 H UNK 0 11.600 0.017 -2.766 0.00 0.00 H+0 HETATM 90 H UNK 0 13.047 1.102 -2.880 0.00 0.00 H+0 HETATM 91 H UNK 0 10.417 0.327 1.891 0.00 0.00 H+0 HETATM 92 H UNK 0 9.727 -1.468 0.968 0.00 0.00 H+0 HETATM 93 H UNK 0 8.380 -1.729 -1.759 0.00 0.00 H+0 HETATM 94 H UNK 0 7.967 -2.706 -0.334 0.00 0.00 H+0 HETATM 95 H UNK 0 7.665 0.367 -0.640 0.00 0.00 H+0 HETATM 96 H UNK 0 7.641 0.420 1.467 0.00 0.00 H+0 HETATM 97 H UNK 0 5.780 -1.861 0.226 0.00 0.00 H+0 HETATM 98 H UNK 0 5.727 0.841 0.613 0.00 0.00 H+0 HETATM 99 H UNK 0 4.261 -0.119 0.499 0.00 0.00 H+0 HETATM 100 H UNK 0 4.912 0.786 -0.962 0.00 0.00 H+0 HETATM 101 H UNK 0 6.516 -2.261 -2.202 0.00 0.00 H+0 HETATM 102 H UNK 0 6.015 -0.611 -2.555 0.00 0.00 H+0 HETATM 103 H UNK 0 4.221 -2.934 -1.565 0.00 0.00 H+0 HETATM 104 H UNK 0 4.338 -2.311 -3.230 0.00 0.00 H+0 HETATM 105 H UNK 0 3.169 -0.158 -2.512 0.00 0.00 H+0 HETATM 106 H UNK 0 2.449 -2.340 -0.530 0.00 0.00 H+0 HETATM 107 H UNK 0 0.947 0.364 -1.323 0.00 0.00 H+0 HETATM 108 H UNK 0 -0.175 -2.448 1.584 0.00 0.00 H+0 HETATM 109 H UNK 0 0.650 -3.055 0.074 0.00 0.00 H+0 HETATM 110 H UNK 0 1.567 -2.074 1.252 0.00 0.00 H+0 HETATM 111 H UNK 0 -1.803 -0.808 -0.220 0.00 0.00 H+0 HETATM 112 H UNK 0 -1.502 1.117 -1.126 0.00 0.00 H+0 HETATM 113 H UNK 0 -0.088 1.638 -0.225 0.00 0.00 H+0 HETATM 114 H UNK 0 -2.334 1.515 1.752 0.00 0.00 H+0 HETATM 115 H UNK 0 -2.344 3.858 1.490 0.00 0.00 H+0 HETATM 116 H UNK 0 -1.891 4.695 -0.984 0.00 0.00 H+0 HETATM 117 H UNK 0 -2.671 3.207 -2.709 0.00 0.00 H+0 HETATM 118 H UNK 0 -3.887 1.412 -0.676 0.00 0.00 H+0 HETATM 119 H UNK 0 -3.862 0.827 -2.771 0.00 0.00 H+0 HETATM 120 H UNK 0 -5.060 4.074 -0.795 0.00 0.00 H+0 HETATM 121 H UNK 0 -5.360 3.417 1.319 0.00 0.00 H+0 HETATM 122 H UNK 0 -4.760 1.801 0.854 0.00 0.00 H+0 HETATM 123 H UNK 0 -6.493 2.052 0.834 0.00 0.00 H+0 HETATM 124 H UNK 0 -6.376 3.598 -2.554 0.00 0.00 H+0 HETATM 125 H UNK 0 -6.870 1.690 -3.249 0.00 0.00 H+0 HETATM 126 H UNK 0 -8.015 2.596 -0.142 0.00 0.00 H+0 HETATM 127 H UNK 0 -7.130 5.001 -0.128 0.00 0.00 H+0 HETATM 128 H UNK 0 -7.811 5.218 -1.742 0.00 0.00 H+0 HETATM 129 H UNK 0 -10.102 4.719 -0.890 0.00 0.00 H+0 HETATM 130 H UNK 0 -9.368 6.112 -0.035 0.00 0.00 H+0 HETATM 131 H UNK 0 -7.552 4.286 1.754 0.00 0.00 H+0 HETATM 132 H UNK 0 -8.568 2.771 2.101 0.00 0.00 H+0 HETATM 133 H UNK 0 -8.697 4.292 3.117 0.00 0.00 H+0 HETATM 134 H UNK 0 -9.375 1.007 -3.187 0.00 0.00 H+0 HETATM 135 H UNK 0 -9.169 0.963 -0.198 0.00 0.00 H+0 HETATM 136 H UNK 0 -11.427 0.021 -1.996 0.00 0.00 H+0 HETATM 137 H UNK 0 -11.823 -1.338 -0.286 0.00 0.00 H+0 HETATM 138 H UNK 0 -12.670 0.079 0.338 0.00 0.00 H+0 HETATM 139 H UNK 0 -11.031 -0.273 0.990 0.00 0.00 H+0 HETATM 140 H UNK 0 -11.851 2.197 -2.158 0.00 0.00 H+0 HETATM 141 H UNK 0 -12.797 1.784 -0.723 0.00 0.00 H+0 HETATM 142 H UNK 0 -11.233 2.654 -0.485 0.00 0.00 H+0 HETATM 143 H UNK 0 -7.592 -2.000 -2.124 0.00 0.00 H+0 HETATM 144 H UNK 0 -6.707 -0.110 -0.194 0.00 0.00 H+0 HETATM 145 H UNK 0 -8.224 -0.863 1.337 0.00 0.00 H+0 HETATM 146 H UNK 0 -6.619 -1.349 1.857 0.00 0.00 H+0 HETATM 147 H UNK 0 -9.893 -2.624 0.797 0.00 0.00 H+0 HETATM 148 H UNK 0 -10.620 -4.971 1.302 0.00 0.00 H+0 HETATM 149 H UNK 0 -9.016 -6.553 2.151 0.00 0.00 H+0 HETATM 150 H UNK 0 -6.411 -6.103 3.637 0.00 0.00 H+0 HETATM 151 H UNK 0 -5.976 -3.583 2.028 0.00 0.00 H+0 HETATM 152 H UNK 0 -4.790 -4.345 0.102 0.00 0.00 H+0 HETATM 153 H UNK 0 -3.747 -3.798 -1.228 0.00 0.00 H+0 HETATM 154 H UNK 0 -2.521 -4.957 0.623 0.00 0.00 H+0 HETATM 155 H UNK 0 -1.900 -3.406 0.063 0.00 0.00 H+0 HETATM 156 H UNK 0 -1.936 -3.601 2.600 0.00 0.00 H+0 HETATM 157 H UNK 0 -3.662 -4.038 2.501 0.00 0.00 H+0 HETATM 158 H UNK 0 -3.935 -1.856 2.961 0.00 0.00 H+0 HETATM 159 H UNK 0 -4.463 -0.657 1.210 0.00 0.00 H+0 HETATM 160 H UNK 0 10.679 -2.452 -1.786 0.00 0.00 H+0 HETATM 161 H UNK 0 9.438 -3.988 0.484 0.00 0.00 H+0 HETATM 162 H UNK 0 10.936 -4.679 -0.161 0.00 0.00 H+0 HETATM 163 H UNK 0 9.553 -4.326 -1.299 0.00 0.00 H+0 HETATM 164 H UNK 0 12.764 -2.714 -0.900 0.00 0.00 H+0 HETATM 165 H UNK 0 11.308 -3.326 1.390 0.00 0.00 H+0 HETATM 166 H UNK 0 13.367 -0.788 0.094 0.00 0.00 H+0 HETATM 167 H UNK 0 13.352 -1.738 2.142 0.00 0.00 H+0 HETATM 168 H UNK 0 11.613 -1.586 2.449 0.00 0.00 H+0 HETATM 169 H UNK 0 12.698 -0.091 2.337 0.00 0.00 H+0 CONECT 1 2 79 80 81 CONECT 2 1 3 82 83 CONECT 3 2 4 9 84 CONECT 4 3 5 85 86 CONECT 5 4 6 7 87 CONECT 6 5 88 89 90 CONECT 7 5 8 11 77 CONECT 8 7 9 91 CONECT 9 8 10 3 CONECT 10 9 CONECT 11 7 12 CONECT 12 11 13 73 92 CONECT 13 12 14 93 94 CONECT 14 13 15 16 95 CONECT 15 14 96 CONECT 16 14 17 18 97 CONECT 17 16 98 99 100 CONECT 18 16 19 101 102 CONECT 19 18 20 103 104 CONECT 20 19 21 105 CONECT 21 20 22 106 CONECT 22 21 23 107 CONECT 23 22 24 25 CONECT 24 23 108 109 110 CONECT 25 23 26 72 111 CONECT 26 25 27 112 113 CONECT 27 26 28 114 CONECT 28 27 29 115 CONECT 29 28 30 116 CONECT 30 29 31 117 CONECT 31 30 32 33 118 CONECT 32 31 119 CONECT 33 31 34 35 120 CONECT 34 33 121 122 123 CONECT 35 33 36 37 124 CONECT 36 35 125 CONECT 37 35 38 43 126 CONECT 38 37 39 127 128 CONECT 39 38 40 129 130 CONECT 40 39 41 42 CONECT 41 40 131 132 133 CONECT 42 40 CONECT 43 37 44 45 CONECT 44 43 CONECT 45 43 46 134 CONECT 46 45 47 50 135 CONECT 47 46 48 49 136 CONECT 48 47 137 138 139 CONECT 49 47 140 141 142 CONECT 50 46 51 52 CONECT 51 50 CONECT 52 50 53 143 CONECT 53 52 54 62 144 CONECT 54 53 55 145 146 CONECT 55 54 56 61 CONECT 56 55 57 147 CONECT 57 56 58 148 CONECT 58 57 59 149 CONECT 59 58 60 61 CONECT 60 59 150 CONECT 61 59 55 151 CONECT 62 53 63 64 CONECT 63 62 CONECT 64 62 65 69 CONECT 65 64 66 152 153 CONECT 66 65 67 154 155 CONECT 67 66 68 156 157 CONECT 68 67 69 70 158 CONECT 69 68 64 159 CONECT 70 68 71 72 CONECT 71 70 CONECT 72 70 25 CONECT 73 12 74 75 160 CONECT 74 73 161 162 163 CONECT 75 73 76 77 164 CONECT 76 75 165 CONECT 77 75 78 7 166 CONECT 78 77 167 168 169 CONECT 79 1 CONECT 80 1 CONECT 81 1 CONECT 82 2 CONECT 83 2 CONECT 84 3 CONECT 85 4 CONECT 86 4 CONECT 87 5 CONECT 88 6 CONECT 89 6 CONECT 90 6 CONECT 91 8 CONECT 92 12 CONECT 93 13 CONECT 94 13 CONECT 95 14 CONECT 96 15 CONECT 97 16 CONECT 98 17 CONECT 99 17 CONECT 100 17 CONECT 101 18 CONECT 102 18 CONECT 103 19 CONECT 104 19 CONECT 105 20 CONECT 106 21 CONECT 107 22 CONECT 108 24 CONECT 109 24 CONECT 110 24 CONECT 111 25 CONECT 112 26 CONECT 113 26 CONECT 114 27 CONECT 115 28 CONECT 116 29 CONECT 117 30 CONECT 118 31 CONECT 119 32 CONECT 120 33 CONECT 121 34 CONECT 122 34 CONECT 123 34 CONECT 124 35 CONECT 125 36 CONECT 126 37 CONECT 127 38 CONECT 128 38 CONECT 129 39 CONECT 130 39 CONECT 131 41 CONECT 132 41 CONECT 133 41 CONECT 134 45 CONECT 135 46 CONECT 136 47 CONECT 137 48 CONECT 138 48 CONECT 139 48 CONECT 140 49 CONECT 141 49 CONECT 142 49 CONECT 143 52 CONECT 144 53 CONECT 145 54 CONECT 146 54 CONECT 147 56 CONECT 148 57 CONECT 149 58 CONECT 150 60 CONECT 151 61 CONECT 152 65 CONECT 153 65 CONECT 154 66 CONECT 155 66 CONECT 156 67 CONECT 157 67 CONECT 158 68 CONECT 159 69 CONECT 160 73 CONECT 161 74 CONECT 162 74 CONECT 163 74 CONECT 164 75 CONECT 165 76 CONECT 166 77 CONECT 167 78 CONECT 168 78 CONECT 169 78 MASTER 0 0 0 0 0 0 0 0 169 0 346 0 END SMILES for NP0001764 (Sanglifehrin A)[H]OC1=C([H])C(=C([H])C([H])=C1[H])C([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@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]1([H])C([H])([H])[H])\C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0001764 (Sanglifehrin A)InChI=1S/C60H91N5O13/c1-11-43-30-37(6)60(63-55(43)72)41(10)53(70)40(9)51(78-60)33-49(69)35(4)20-14-12-15-21-36(5)50-26-17-13-16-25-48(68)39(8)54(71)45(28-27-38(7)66)56(73)62-52(34(2)3)57(74)61-47(32-42-22-18-23-44(67)31-42)58(75)65-29-19-24-46(64-65)59(76)77-50/h12-13,15-18,21-23,25,31,34-35,37,39-41,43,45-54,64,67-71H,11,14,19-20,24,26-30,32-33H2,1-10H3,(H,61,74)(H,62,73)(H,63,72)/b15-12+,17-13-,25-16-,36-21+/t35-,37-,39-,40-,41-,43-,45+,46-,47-,48-,49-,50-,51-,52-,53-,54+,60+/m0/s1 3D Structure for NP0001764 (Sanglifehrin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C60H91N5O13 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1090.4100 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1089.66134 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3S,6S,9R,10R,11S,12S,13Z,15Z,18S,21S)-18-[(2E,4E,8S,9S)-10-[(2S,3R,4S,5S,6R,9S,11S)-9-ethyl-4-hydroxy-3,5,11-trimethyl-8-oxo-1-oxa-7-azaspiro[5.5]undecan-2-yl]-9-hydroxy-8-methyldeca-2,4-dien-2-yl]-10,12-dihydroxy-3-[(3-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,4S,5S,6R,9S,11S)-9-ethyl-4-hydroxy-3,5,11-trimethyl-8-oxo-1-oxa-7-azaspiro[5.5]undecan-2-yl]-9-hydroxy-8-methyldeca-2,4-dien-2-yl]-10,12-dihydroxy-3-[(3-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(O)=CC=C3)C(=O)N3CCC[C@H](N3)C(=O)O1)[C@H](C)[C@H](O)[C@@H]2C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C60H91N5O13/c1-11-43-30-37(6)60(63-55(43)72)41(10)53(70)40(9)51(78-60)33-49(69)35(4)20-14-12-15-21-36(5)50-26-17-13-16-25-48(68)39(8)54(71)45(28-27-38(7)66)56(73)62-52(34(2)3)57(74)61-47(32-42-22-18-23-44(67)31-42)58(75)65-29-19-24-46(64-65)59(76)77-50/h12-13,15-18,21-23,25,31,34-35,37,39-41,43,45-54,64,67-71H,11,14,19-20,24,26-30,32-33H2,1-10H3,(H,61,74)(H,62,73)(H,63,72)/b15-12+,17-13-,25-16-,36-21+/t35-,37-,39-,40-,41-,43-,45+,46-,47-,48-,49-,50-,51-,52-,53-,54+,60+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | ONJZYZYZIKTIEG-JHEQUYBESA-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 | NPA014131 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 4534973 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 22524841 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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