Showing NP-Card for Cyclosporin C (NP0023292)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 08:23:42 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:41:22 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0023292 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Cyclosporin C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Cyclosporin C is found in Fusarium neocosmosporiellum, Gliomastix luzulae and Trichoderma polysporum. Cyclosporin C was first documented in 1977 (PMID: 893116). Based on a literature review very few articles have been published on Cyclosporin C. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0023292 (Cyclosporin C)
Mrv1652307042108173D
197197 0 0 0 0 999 V2000
7.9414 -7.6881 1.4494 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4778 -7.7338 1.1422 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7130 -6.7433 1.6611 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2986 -6.6527 1.4675 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7397 -5.4390 0.7161 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2342 -5.7128 0.7422 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1673 -4.1822 1.3445 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6014 -4.1871 1.3357 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7706 -2.8870 0.6063 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3253 -2.7925 0.5226 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8025 -2.3485 1.6407 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4163 -3.0777 -0.5049 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3904 -2.8173 -1.8917 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7182 -2.8518 -2.6260 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2861 -4.2390 -2.7968 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4082 -2.4771 -3.9789 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.2330 4.5798 0.2686 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0894 5.5446 -0.8786 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5784 4.5955 0.8260 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7365 5.4173 2.0412 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3382 6.8631 1.8609 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1100 7.5933 0.8284 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6207 7.5668 3.1955 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0867 3.2134 1.0643 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.2636 -6.0445 2.2740 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9135 -7.5949 0.9447 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.2951 -2.9809 -0.3626 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.7129 -5.0364 -2.3474 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3055 -2.2063 -4.3630 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.8944 -0.7528 -1.3934 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5601 0.0011 -2.2858 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7075 0.4594 0.8524 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0653 1.2493 1.1126 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.4273 -2.4118 3.2489 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1711 -2.7625 3.1374 H 0 0 0 0 0 0 0 0 0 0 0 0
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86197 1 0 0 0 0
M END
3D MOL for NP0023292 (Cyclosporin C)
RDKit 3D
197197 0 0 0 0 0 0 0 0999 V2000
7.9414 -7.6881 1.4494 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4778 -7.7338 1.1422 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7130 -6.7433 1.6611 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2986 -6.6527 1.4675 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7397 -5.4390 0.7161 C 0 0 1 0 0 0 0 0 0 0 0 0
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86197 1 0
M END
3D SDF for NP0023292 (Cyclosporin C)
Mrv1652307042108173D
197197 0 0 0 0 999 V2000
7.9414 -7.6881 1.4494 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4778 -7.7338 1.1422 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.7397 -5.4390 0.7161 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2342 -5.7128 0.7422 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1673 -4.1822 1.3445 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6014 -4.1871 1.3357 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7706 -2.8870 0.6063 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3253 -2.7925 0.5226 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8025 -2.3485 1.6407 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.2861 -4.2390 -2.7968 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4082 -2.4771 -3.9789 O 0 0 0 0 0 0 0 0 0 0 0 0
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-5.2254 3.5092 2.3273 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6434 2.1521 2.5023 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1910 4.5969 2.1791 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5358 5.6889 2.7698 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9824 4.5190 1.4956 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7922 3.7275 1.7348 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2286 4.1775 3.0314 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8959 3.8611 0.5528 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3373 3.0870 -0.4257 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2330 4.5798 0.2686 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0894 5.5446 -0.8786 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5784 4.5955 0.8260 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7365 5.4173 2.0412 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3382 6.8631 1.8609 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1100 7.5933 0.8284 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6207 7.5668 3.1955 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0867 3.2134 1.0643 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7953 2.6763 2.1601 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8738 2.4342 0.1482 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3154 1.1380 -0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1004 2.9231 -0.4168 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9760 3.6908 0.5506 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2214 4.2723 -0.0634 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0524 4.9701 1.0269 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8622 5.4041 -1.0370 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8553 1.9696 -1.2241 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4606 2.6221 -2.2288 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1480 0.6203 -1.2884 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0285 0.1019 -2.7201 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5781 -0.3960 -0.3875 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1065 -0.4841 -0.2453 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7849 -0.7718 -1.5532 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7159 0.7187 0.3907 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9195 -0.6062 0.8847 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7995 0.3674 1.6756 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3653 -1.8135 1.3996 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3748 -2.0383 2.8567 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3905 -7.1631 0.5520 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1370 -7.0909 2.3589 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3870 -8.6764 1.5365 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0935 -8.5270 0.5405 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2636 -6.0445 2.2740 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9135 -7.5949 0.9447 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7644 -6.7301 2.4685 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0676 -5.5542 -0.3354 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0332 -6.8042 1.0290 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8639 -5.6677 -0.2881 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6724 -5.0498 1.3860 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8856 -4.1651 2.4080 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9083 -3.6084 0.5971 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2951 -2.9809 -0.3626 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5437 -3.6129 -0.1180 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9813 -1.8067 -2.0965 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4022 -2.0962 -2.2750 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3039 -4.2361 -2.2999 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5530 -4.4362 -3.8663 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7129 -5.0364 -2.3474 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3055 -2.2063 -4.3630 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3709 -6.3092 -3.0194 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2023 -6.5148 -1.3313 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3620 -6.4797 -2.6547 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5803 -4.7719 -0.3562 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5279 -3.0699 -0.9819 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2522 -4.1953 -2.1530 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0356 -4.6315 -3.3904 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2991 -2.8985 -3.0536 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8134 -3.8072 -0.1816 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1222 -4.1153 1.2120 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7700 -4.0071 1.8025 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0310 -6.3100 -0.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6164 -6.8819 2.7011 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2018 -5.7860 2.6312 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1223 -7.2957 1.7204 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3486 -6.1544 -0.1297 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1109 -6.9540 1.5069 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3562 -5.1999 1.4570 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5167 -0.2505 -0.8708 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8177 -1.9091 -1.4514 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4540 -2.0389 0.7647 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5742 -1.7977 0.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4657 -0.0478 0.3221 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9508 -0.8192 -1.2678 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2083 -0.4142 2.3820 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0339 0.7393 1.3277 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2602 0.4313 1.0879 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6249 1.6836 -2.9427 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2128 1.9190 -1.2993 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3071 3.2373 -2.0887 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2805 1.9155 -0.4811 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4407 3.6208 -2.7285 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1069 2.4909 -2.7100 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6815 4.0849 -1.4544 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1275 5.9778 -1.6600 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4403 6.4558 -1.4953 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3068 5.5372 -0.1653 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3666 4.2839 -3.6146 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1048 4.5020 -4.0088 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0969 5.9138 -3.3694 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9487 4.5619 1.7492 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6930 3.7048 3.3825 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8078 2.1592 3.2782 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2116 1.7019 1.6032 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3796 1.4528 3.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9151 5.1786 0.6387 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0476 2.6389 1.8487 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4509 3.4897 3.3741 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0602 4.0639 3.7914 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9561 5.2547 3.0519 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3102 6.4962 -0.5586 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0621 5.7259 -1.3574 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5586 5.1147 -1.6631 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3006 5.0052 0.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8672 5.5126 2.2596 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3725 4.9643 2.9660 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2320 6.9486 1.7218 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6370 6.9205 0.1628 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4684 8.3358 0.2631 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9113 8.2605 1.2808 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9365 7.1699 3.9700 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4893 8.6585 3.0856 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6572 7.3318 3.5439 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2181 0.5807 0.7950 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2787 1.1698 -0.5926 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9416 0.5305 -0.8467 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7166 3.7742 -1.0962 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3734 2.9223 1.2847 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4303 4.3900 1.1763 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7984 3.5040 -0.5646 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8944 4.2959 1.2330 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4219 5.9503 0.6792 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4404 5.0232 1.9509 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0453 5.1321 -1.6989 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7426 5.7905 -1.5421 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4609 6.2561 -0.4118 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4171 -0.9041 -2.8052 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9652 0.0803 -3.0146 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6196 0.7697 -3.3844 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3812 -1.3984 -0.9445 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2647 -1.3494 0.4366 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4754 -1.7794 -1.8836 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8944 -0.7528 -1.3934 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5601 0.0011 -2.2858 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7075 0.4594 0.8524 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0653 1.2493 1.1126 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9190 1.4502 -0.4451 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4273 -2.4118 3.2489 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1711 -2.7625 3.1374 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7045 -1.0846 3.3763 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 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
7 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
10 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
13 17 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
26 31 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
35 37 1 0 0 0 0
34 38 1 0 0 0 0
38 39 2 0 0 0 0
38 40 1 0 0 0 0
40 41 1 0 0 0 0
40 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
44 46 1 0 0 0 0
42 47 1 0 0 0 0
47 48 2 0 0 0 0
47 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
50 52 1 0 0 0 0
52 53 2 0 0 0 0
52 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
55 57 1 0 0 0 0
57 58 2 0 0 0 0
57 59 1 0 0 0 0
59 60 1 0 0 0 0
59 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
63 65 1 0 0 0 0
61 66 1 0 0 0 0
66 67 2 0 0 0 0
66 68 1 0 0 0 0
68 69 1 0 0 0 0
68 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
72 74 1 0 0 0 0
70 75 1 0 0 0 0
75 76 2 0 0 0 0
75 77 1 0 0 0 0
77 78 1 0 0 0 0
77 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
80 82 1 0 0 0 0
79 83 1 0 0 0 0
83 84 2 0 0 0 0
83 85 1 0 0 0 0
85 86 1 0 0 0 0
85 9 1 0 0 0 0
1 87 1 0 0 0 0
1 88 1 0 0 0 0
1 89 1 0 0 0 0
2 90 1 0 0 0 0
3 91 1 0 0 0 0
4 92 1 0 0 0 0
4 93 1 0 0 0 0
5 94 1 6 0 0 0
6 95 1 0 0 0 0
6 96 1 0 0 0 0
6 97 1 0 0 0 0
7 98 1 1 0 0 0
8 99 1 0 0 0 0
9100 1 6 0 0 0
12101 1 0 0 0 0
13102 1 1 0 0 0
14103 1 1 0 0 0
15104 1 0 0 0 0
15105 1 0 0 0 0
15106 1 0 0 0 0
16107 1 0 0 0 0
20108 1 0 0 0 0
20109 1 0 0 0 0
20110 1 0 0 0 0
21111 1 0 0 0 0
21112 1 0 0 0 0
25113 1 0 0 0 0
25114 1 0 0 0 0
25115 1 0 0 0 0
26116 1 6 0 0 0
27117 1 0 0 0 0
27118 1 0 0 0 0
28119 1 6 0 0 0
29120 1 0 0 0 0
29121 1 0 0 0 0
29122 1 0 0 0 0
30123 1 0 0 0 0
30124 1 0 0 0 0
30125 1 0 0 0 0
33126 1 0 0 0 0
34127 1 6 0 0 0
35128 1 1 0 0 0
36129 1 0 0 0 0
36130 1 0 0 0 0
36131 1 0 0 0 0
37132 1 0 0 0 0
37133 1 0 0 0 0
37134 1 0 0 0 0
41135 1 0 0 0 0
41136 1 0 0 0 0
41137 1 0 0 0 0
42138 1 1 0 0 0
43139 1 0 0 0 0
43140 1 0 0 0 0
44141 1 1 0 0 0
45142 1 0 0 0 0
45143 1 0 0 0 0
45144 1 0 0 0 0
46145 1 0 0 0 0
46146 1 0 0 0 0
46147 1 0 0 0 0
49148 1 0 0 0 0
50149 1 1 0 0 0
51150 1 0 0 0 0
51151 1 0 0 0 0
51152 1 0 0 0 0
54153 1 0 0 0 0
55154 1 1 0 0 0
56155 1 0 0 0 0
56156 1 0 0 0 0
56157 1 0 0 0 0
60158 1 0 0 0 0
60159 1 0 0 0 0
60160 1 0 0 0 0
61161 1 6 0 0 0
62162 1 0 0 0 0
62163 1 0 0 0 0
63164 1 6 0 0 0
64165 1 0 0 0 0
64166 1 0 0 0 0
64167 1 0 0 0 0
65168 1 0 0 0 0
65169 1 0 0 0 0
65170 1 0 0 0 0
69171 1 0 0 0 0
69172 1 0 0 0 0
69173 1 0 0 0 0
70174 1 6 0 0 0
71175 1 0 0 0 0
71176 1 0 0 0 0
72177 1 6 0 0 0
73178 1 0 0 0 0
73179 1 0 0 0 0
73180 1 0 0 0 0
74181 1 0 0 0 0
74182 1 0 0 0 0
74183 1 0 0 0 0
78184 1 0 0 0 0
78185 1 0 0 0 0
78186 1 0 0 0 0
79187 1 6 0 0 0
80188 1 1 0 0 0
81189 1 0 0 0 0
81190 1 0 0 0 0
81191 1 0 0 0 0
82192 1 0 0 0 0
82193 1 0 0 0 0
82194 1 0 0 0 0
86195 1 0 0 0 0
86196 1 0 0 0 0
86197 1 0 0 0 0
M END
> <DATABASE_ID>
NP0023292
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@]([H])(C([H])([H])[H])[C@]1([H])N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)C([H])([H])N(C1=O)C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])C([H])([H])C(\[H])=C(/[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C62H111N11O13/c1-25-26-27-39(14)52(76)51-56(80)66-49(42(17)74)60(84)67(18)32-47(75)68(19)43(28-33(2)3)55(79)65-48(37(10)11)61(85)69(20)44(29-34(4)5)54(78)63-40(15)53(77)64-41(16)57(81)70(21)45(30-35(6)7)58(82)71(22)46(31-36(8)9)59(83)72(23)50(38(12)13)62(86)73(51)24/h25-26,33-46,48-52,74,76H,27-32H2,1-24H3,(H,63,78)(H,64,77)(H,65,79)(H,66,80)/b26-25+/t39-,40+,41-,42-,43+,44+,45+,46+,48+,49+,50+,51+,52-/m1/s1
> <INCHI_KEY>
JTOKYIBTLUQVQV-QRVTZXGZSA-N
> <FORMULA>
C62H111N11O13
> <MOLECULAR_WEIGHT>
1218.634
> <EXACT_MASS>
1217.836282678
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_ATOM_COUNT>
197
> <JCHEM_AVERAGE_POLARIZABILITY>
135.26850919825287
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-33-[(1R,2R,4E)-1-hydroxy-2-methylhex-4-en-1-yl]-30-[(1R)-1-hydroxyethyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-bis(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontan-2,5,8,11,14,17,20,23,26,29,32-undecone
> <ALOGPS_LOGP>
3.76
> <JCHEM_LOGP>
2.485299990333335
> <ALOGPS_LOGS>
-4.96
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.117351628272234
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.679260854477995
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9372949177615144
> <JCHEM_POLAR_SURFACE_AREA>
299.03
> <JCHEM_REFRACTIVITY>
328.5802000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
15
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.35e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-33-[(1R,2R,4E)-1-hydroxy-2-methylhex-4-en-1-yl]-30-[(1R)-1-hydroxyethyl]-3,21-diisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontan-2,5,8,11,14,17,20,23,26,29,32-undecone
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0023292 (Cyclosporin C)
RDKit 3D
197197 0 0 0 0 0 0 0 0999 V2000
7.9414 -7.6881 1.4494 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4778 -7.7338 1.1422 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7130 -6.7433 1.6611 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2986 -6.6527 1.4675 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7397 -5.4390 0.7161 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2342 -5.7128 0.7422 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1673 -4.1822 1.3445 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6014 -4.1871 1.3357 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7706 -2.8870 0.6063 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3253 -2.7925 0.5226 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8025 -2.3485 1.6407 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4163 -3.0777 -0.5049 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3904 -2.8173 -1.8917 C 0 0 1 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0023292 (Cyclosporin C)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 7.941 -7.688 1.449 0.00 0.00 C+0 HETATM 2 C UNK 0 6.478 -7.734 1.142 0.00 0.00 C+0 HETATM 3 C UNK 0 5.713 -6.743 1.661 0.00 0.00 C+0 HETATM 4 C UNK 0 4.299 -6.653 1.468 0.00 0.00 C+0 HETATM 5 C UNK 0 3.740 -5.439 0.716 0.00 0.00 C+0 HETATM 6 C UNK 0 2.234 -5.713 0.742 0.00 0.00 C+0 HETATM 7 C UNK 0 4.167 -4.182 1.345 0.00 0.00 C+0 HETATM 8 O UNK 0 5.601 -4.187 1.336 0.00 0.00 O+0 HETATM 9 C UNK 0 3.771 -2.887 0.606 0.00 0.00 C+0 HETATM 10 C UNK 0 2.325 -2.793 0.523 0.00 0.00 C+0 HETATM 11 O UNK 0 1.803 -2.349 1.641 0.00 0.00 O+0 HETATM 12 N UNK 0 1.416 -3.078 -0.505 0.00 0.00 N+0 HETATM 13 C UNK 0 1.390 -2.817 -1.892 0.00 0.00 C+0 HETATM 14 C UNK 0 2.718 -2.852 -2.626 0.00 0.00 C+0 HETATM 15 C UNK 0 3.286 -4.239 -2.797 0.00 0.00 C+0 HETATM 16 O UNK 0 2.408 -2.477 -3.979 0.00 0.00 O+0 HETATM 17 C UNK 0 0.466 -3.756 -2.628 0.00 0.00 C+0 HETATM 18 O UNK 0 0.604 -3.804 -3.908 0.00 0.00 O+0 HETATM 19 N UNK 0 -0.523 -4.583 -2.090 0.00 0.00 N+0 HETATM 20 C UNK 0 -0.434 -6.036 -2.330 0.00 0.00 C+0 HETATM 21 C UNK 0 -1.668 -4.124 -1.279 0.00 0.00 C+0 HETATM 22 C UNK 0 -2.958 -4.349 -1.956 0.00 0.00 C+0 HETATM 23 O UNK 0 -2.921 -4.988 -3.068 0.00 0.00 O+0 HETATM 24 N UNK 0 -4.234 -3.945 -1.531 0.00 0.00 N+0 HETATM 25 C UNK 0 -5.276 -3.911 -2.595 0.00 0.00 C+0 HETATM 26 C UNK 0 -4.698 -3.559 -0.239 0.00 0.00 C+0 HETATM 27 C UNK 0 -4.131 -4.364 0.918 0.00 0.00 C+0 HETATM 28 C UNK 0 -4.441 -5.832 0.825 0.00 0.00 C+0 HETATM 29 C UNK 0 -3.814 -6.495 2.048 0.00 0.00 C+0 HETATM 30 C UNK 0 -5.942 -6.039 0.875 0.00 0.00 C+0 HETATM 31 C UNK 0 -4.559 -2.122 0.079 0.00 0.00 C+0 HETATM 32 O UNK 0 -3.772 -1.837 1.065 0.00 0.00 O+0 HETATM 33 N UNK 0 -5.196 -1.043 -0.582 0.00 0.00 N+0 HETATM 34 C UNK 0 -6.596 -0.935 -0.881 0.00 0.00 C+0 HETATM 35 C UNK 0 -7.528 -1.045 0.296 0.00 0.00 C+0 HETATM 36 C UNK 0 -8.969 -0.901 -0.176 0.00 0.00 C+0 HETATM 37 C UNK 0 -7.212 -0.022 1.366 0.00 0.00 C+0 HETATM 38 C UNK 0 -6.906 0.210 -1.786 0.00 0.00 C+0 HETATM 39 O UNK 0 -7.012 -0.165 -3.034 0.00 0.00 O+0 HETATM 40 N UNK 0 -7.093 1.551 -1.514 0.00 0.00 N+0 HETATM 41 C UNK 0 -8.362 2.157 -1.949 0.00 0.00 C+0 HETATM 42 C UNK 0 -6.157 2.517 -0.880 0.00 0.00 C+0 HETATM 43 C UNK 0 -5.613 3.267 -2.027 0.00 0.00 C+0 HETATM 44 C UNK 0 -4.672 4.375 -1.912 0.00 0.00 C+0 HETATM 45 C UNK 0 -5.162 5.613 -1.220 0.00 0.00 C+0 HETATM 46 C UNK 0 -4.296 4.819 -3.336 0.00 0.00 C+0 HETATM 47 C UNK 0 -6.763 3.153 0.256 0.00 0.00 C+0 HETATM 48 O UNK 0 -8.091 3.235 0.167 0.00 0.00 O+0 HETATM 49 N UNK 0 -6.303 3.712 1.433 0.00 0.00 N+0 HETATM 50 C UNK 0 -5.225 3.509 2.327 0.00 0.00 C+0 HETATM 51 C UNK 0 -4.643 2.152 2.502 0.00 0.00 C+0 HETATM 52 C UNK 0 -4.191 4.597 2.179 0.00 0.00 C+0 HETATM 53 O UNK 0 -4.536 5.689 2.770 0.00 0.00 O+0 HETATM 54 N UNK 0 -2.982 4.519 1.496 0.00 0.00 N+0 HETATM 55 C UNK 0 -1.792 3.728 1.735 0.00 0.00 C+0 HETATM 56 C UNK 0 -1.229 4.178 3.031 0.00 0.00 C+0 HETATM 57 C UNK 0 -0.896 3.861 0.553 0.00 0.00 C+0 HETATM 58 O UNK 0 -1.337 3.087 -0.426 0.00 0.00 O+0 HETATM 59 N UNK 0 0.233 4.580 0.269 0.00 0.00 N+0 HETATM 60 C UNK 0 0.089 5.545 -0.879 0.00 0.00 C+0 HETATM 61 C UNK 0 1.578 4.596 0.826 0.00 0.00 C+0 HETATM 62 C UNK 0 1.736 5.417 2.041 0.00 0.00 C+0 HETATM 63 C UNK 0 1.338 6.863 1.861 0.00 0.00 C+0 HETATM 64 C UNK 0 2.110 7.593 0.828 0.00 0.00 C+0 HETATM 65 C UNK 0 1.621 7.567 3.196 0.00 0.00 C+0 HETATM 66 C UNK 0 2.087 3.213 1.064 0.00 0.00 C+0 HETATM 67 O UNK 0 1.795 2.676 2.160 0.00 0.00 O+0 HETATM 68 N UNK 0 2.874 2.434 0.148 0.00 0.00 N+0 HETATM 69 C UNK 0 2.315 1.138 -0.176 0.00 0.00 C+0 HETATM 70 C UNK 0 4.100 2.923 -0.417 0.00 0.00 C+0 HETATM 71 C UNK 0 4.976 3.691 0.551 0.00 0.00 C+0 HETATM 72 C UNK 0 6.221 4.272 -0.063 0.00 0.00 C+0 HETATM 73 C UNK 0 7.052 4.970 1.027 0.00 0.00 C+0 HETATM 74 C UNK 0 5.862 5.404 -1.037 0.00 0.00 C+0 HETATM 75 C UNK 0 4.855 1.970 -1.224 0.00 0.00 C+0 HETATM 76 O UNK 0 5.461 2.622 -2.229 0.00 0.00 O+0 HETATM 77 N UNK 0 5.148 0.620 -1.288 0.00 0.00 N+0 HETATM 78 C UNK 0 5.029 0.102 -2.720 0.00 0.00 C+0 HETATM 79 C UNK 0 5.578 -0.396 -0.388 0.00 0.00 C+0 HETATM 80 C UNK 0 7.106 -0.484 -0.245 0.00 0.00 C+0 HETATM 81 C UNK 0 7.785 -0.772 -1.553 0.00 0.00 C+0 HETATM 82 C UNK 0 7.716 0.719 0.391 0.00 0.00 C+0 HETATM 83 C UNK 0 4.920 -0.606 0.885 0.00 0.00 C+0 HETATM 84 O UNK 0 4.800 0.367 1.676 0.00 0.00 O+0 HETATM 85 N UNK 0 4.365 -1.813 1.400 0.00 0.00 N+0 HETATM 86 C UNK 0 4.375 -2.038 2.857 0.00 0.00 C+0 HETATM 87 H UNK 0 8.390 -7.163 0.552 0.00 0.00 H+0 HETATM 88 H UNK 0 8.137 -7.091 2.359 0.00 0.00 H+0 HETATM 89 H UNK 0 8.387 -8.676 1.537 0.00 0.00 H+0 HETATM 90 H UNK 0 6.093 -8.527 0.541 0.00 0.00 H+0 HETATM 91 H UNK 0 6.264 -6.045 2.274 0.00 0.00 H+0 HETATM 92 H UNK 0 3.914 -7.595 0.945 0.00 0.00 H+0 HETATM 93 H UNK 0 3.764 -6.730 2.469 0.00 0.00 H+0 HETATM 94 H UNK 0 4.068 -5.554 -0.335 0.00 0.00 H+0 HETATM 95 H UNK 0 2.033 -6.804 1.029 0.00 0.00 H+0 HETATM 96 H UNK 0 1.864 -5.668 -0.288 0.00 0.00 H+0 HETATM 97 H UNK 0 1.672 -5.050 1.386 0.00 0.00 H+0 HETATM 98 H UNK 0 3.886 -4.165 2.408 0.00 0.00 H+0 HETATM 99 H UNK 0 5.908 -3.608 0.597 0.00 0.00 H+0 HETATM 100 H UNK 0 4.295 -2.981 -0.363 0.00 0.00 H+0 HETATM 101 H UNK 0 0.544 -3.613 -0.118 0.00 0.00 H+0 HETATM 102 H UNK 0 0.981 -1.807 -2.096 0.00 0.00 H+0 HETATM 103 H UNK 0 3.402 -2.096 -2.275 0.00 0.00 H+0 HETATM 104 H UNK 0 4.304 -4.236 -2.300 0.00 0.00 H+0 HETATM 105 H UNK 0 3.553 -4.436 -3.866 0.00 0.00 H+0 HETATM 106 H UNK 0 2.713 -5.036 -2.347 0.00 0.00 H+0 HETATM 107 H UNK 0 3.305 -2.206 -4.363 0.00 0.00 H+0 HETATM 108 H UNK 0 0.371 -6.309 -3.019 0.00 0.00 H+0 HETATM 109 H UNK 0 -0.202 -6.515 -1.331 0.00 0.00 H+0 HETATM 110 H UNK 0 -1.362 -6.480 -2.655 0.00 0.00 H+0 HETATM 111 H UNK 0 -1.580 -4.772 -0.356 0.00 0.00 H+0 HETATM 112 H UNK 0 -1.528 -3.070 -0.982 0.00 0.00 H+0 HETATM 113 H UNK 0 -6.252 -4.195 -2.153 0.00 0.00 H+0 HETATM 114 H UNK 0 -5.036 -4.632 -3.390 0.00 0.00 H+0 HETATM 115 H UNK 0 -5.299 -2.898 -3.054 0.00 0.00 H+0 HETATM 116 H UNK 0 -5.813 -3.807 -0.182 0.00 0.00 H+0 HETATM 117 H UNK 0 -3.122 -4.115 1.212 0.00 0.00 H+0 HETATM 118 H UNK 0 -4.770 -4.007 1.803 0.00 0.00 H+0 HETATM 119 H UNK 0 -4.031 -6.310 -0.059 0.00 0.00 H+0 HETATM 120 H UNK 0 -4.616 -6.882 2.701 0.00 0.00 H+0 HETATM 121 H UNK 0 -3.202 -5.786 2.631 0.00 0.00 H+0 HETATM 122 H UNK 0 -3.122 -7.296 1.720 0.00 0.00 H+0 HETATM 123 H UNK 0 -6.349 -6.154 -0.130 0.00 0.00 H+0 HETATM 124 H UNK 0 -6.111 -6.954 1.507 0.00 0.00 H+0 HETATM 125 H UNK 0 -6.356 -5.200 1.457 0.00 0.00 H+0 HETATM 126 H UNK 0 -4.517 -0.251 -0.871 0.00 0.00 H+0 HETATM 127 H UNK 0 -6.818 -1.909 -1.451 0.00 0.00 H+0 HETATM 128 H UNK 0 -7.454 -2.039 0.765 0.00 0.00 H+0 HETATM 129 H UNK 0 -9.574 -1.798 0.062 0.00 0.00 H+0 HETATM 130 H UNK 0 -9.466 -0.048 0.322 0.00 0.00 H+0 HETATM 131 H UNK 0 -8.951 -0.819 -1.268 0.00 0.00 H+0 HETATM 132 H UNK 0 -7.208 -0.414 2.382 0.00 0.00 H+0 HETATM 133 H UNK 0 -8.034 0.739 1.328 0.00 0.00 H+0 HETATM 134 H UNK 0 -6.260 0.431 1.088 0.00 0.00 H+0 HETATM 135 H UNK 0 -8.625 1.684 -2.943 0.00 0.00 H+0 HETATM 136 H UNK 0 -9.213 1.919 -1.299 0.00 0.00 H+0 HETATM 137 H UNK 0 -8.307 3.237 -2.089 0.00 0.00 H+0 HETATM 138 H UNK 0 -5.281 1.916 -0.481 0.00 0.00 H+0 HETATM 139 H UNK 0 -6.441 3.621 -2.728 0.00 0.00 H+0 HETATM 140 H UNK 0 -5.107 2.491 -2.710 0.00 0.00 H+0 HETATM 141 H UNK 0 -3.682 4.085 -1.454 0.00 0.00 H+0 HETATM 142 H UNK 0 -6.128 5.978 -1.660 0.00 0.00 H+0 HETATM 143 H UNK 0 -4.440 6.456 -1.495 0.00 0.00 H+0 HETATM 144 H UNK 0 -5.307 5.537 -0.165 0.00 0.00 H+0 HETATM 145 H UNK 0 -3.367 4.284 -3.615 0.00 0.00 H+0 HETATM 146 H UNK 0 -5.105 4.502 -4.009 0.00 0.00 H+0 HETATM 147 H UNK 0 -4.097 5.914 -3.369 0.00 0.00 H+0 HETATM 148 H UNK 0 -6.949 4.562 1.749 0.00 0.00 H+0 HETATM 149 H UNK 0 -5.693 3.705 3.382 0.00 0.00 H+0 HETATM 150 H UNK 0 -3.808 2.159 3.278 0.00 0.00 H+0 HETATM 151 H UNK 0 -4.212 1.702 1.603 0.00 0.00 H+0 HETATM 152 H UNK 0 -5.380 1.453 3.012 0.00 0.00 H+0 HETATM 153 H UNK 0 -2.915 5.179 0.639 0.00 0.00 H+0 HETATM 154 H UNK 0 -2.048 2.639 1.849 0.00 0.00 H+0 HETATM 155 H UNK 0 -0.451 3.490 3.374 0.00 0.00 H+0 HETATM 156 H UNK 0 -2.060 4.064 3.791 0.00 0.00 H+0 HETATM 157 H UNK 0 -0.956 5.255 3.052 0.00 0.00 H+0 HETATM 158 H UNK 0 -0.310 6.496 -0.559 0.00 0.00 H+0 HETATM 159 H UNK 0 1.062 5.726 -1.357 0.00 0.00 H+0 HETATM 160 H UNK 0 -0.559 5.115 -1.663 0.00 0.00 H+0 HETATM 161 H UNK 0 2.301 5.005 0.058 0.00 0.00 H+0 HETATM 162 H UNK 0 2.867 5.513 2.260 0.00 0.00 H+0 HETATM 163 H UNK 0 1.373 4.964 2.966 0.00 0.00 H+0 HETATM 164 H UNK 0 0.232 6.949 1.722 0.00 0.00 H+0 HETATM 165 H UNK 0 2.637 6.920 0.163 0.00 0.00 H+0 HETATM 166 H UNK 0 1.468 8.336 0.263 0.00 0.00 H+0 HETATM 167 H UNK 0 2.911 8.261 1.281 0.00 0.00 H+0 HETATM 168 H UNK 0 0.937 7.170 3.970 0.00 0.00 H+0 HETATM 169 H UNK 0 1.489 8.659 3.086 0.00 0.00 H+0 HETATM 170 H UNK 0 2.657 7.332 3.544 0.00 0.00 H+0 HETATM 171 H UNK 0 2.218 0.581 0.795 0.00 0.00 H+0 HETATM 172 H UNK 0 1.279 1.170 -0.593 0.00 0.00 H+0 HETATM 173 H UNK 0 2.942 0.531 -0.847 0.00 0.00 H+0 HETATM 174 H UNK 0 3.717 3.774 -1.096 0.00 0.00 H+0 HETATM 175 H UNK 0 5.373 2.922 1.285 0.00 0.00 H+0 HETATM 176 H UNK 0 4.430 4.390 1.176 0.00 0.00 H+0 HETATM 177 H UNK 0 6.798 3.504 -0.565 0.00 0.00 H+0 HETATM 178 H UNK 0 7.894 4.296 1.233 0.00 0.00 H+0 HETATM 179 H UNK 0 7.422 5.950 0.679 0.00 0.00 H+0 HETATM 180 H UNK 0 6.440 5.023 1.951 0.00 0.00 H+0 HETATM 181 H UNK 0 5.045 5.132 -1.699 0.00 0.00 H+0 HETATM 182 H UNK 0 6.743 5.790 -1.542 0.00 0.00 H+0 HETATM 183 H UNK 0 5.461 6.256 -0.412 0.00 0.00 H+0 HETATM 184 H UNK 0 5.417 -0.904 -2.805 0.00 0.00 H+0 HETATM 185 H UNK 0 3.965 0.080 -3.015 0.00 0.00 H+0 HETATM 186 H UNK 0 5.620 0.770 -3.384 0.00 0.00 H+0 HETATM 187 H UNK 0 5.381 -1.398 -0.945 0.00 0.00 H+0 HETATM 188 H UNK 0 7.265 -1.349 0.437 0.00 0.00 H+0 HETATM 189 H UNK 0 7.475 -1.779 -1.884 0.00 0.00 H+0 HETATM 190 H UNK 0 8.894 -0.753 -1.393 0.00 0.00 H+0 HETATM 191 H UNK 0 7.560 0.001 -2.286 0.00 0.00 H+0 HETATM 192 H UNK 0 8.707 0.459 0.852 0.00 0.00 H+0 HETATM 193 H UNK 0 7.065 1.249 1.113 0.00 0.00 H+0 HETATM 194 H UNK 0 7.919 1.450 -0.445 0.00 0.00 H+0 HETATM 195 H UNK 0 3.427 -2.412 3.249 0.00 0.00 H+0 HETATM 196 H UNK 0 5.171 -2.763 3.137 0.00 0.00 H+0 HETATM 197 H UNK 0 4.705 -1.085 3.376 0.00 0.00 H+0 CONECT 1 2 87 88 89 CONECT 2 1 3 90 CONECT 3 2 4 91 CONECT 4 3 5 92 93 CONECT 5 4 6 7 94 CONECT 6 5 95 96 97 CONECT 7 5 8 9 98 CONECT 8 7 99 CONECT 9 7 10 85 100 CONECT 10 9 11 12 CONECT 11 10 CONECT 12 10 13 101 CONECT 13 12 14 17 102 CONECT 14 13 15 16 103 CONECT 15 14 104 105 106 CONECT 16 14 107 CONECT 17 13 18 19 CONECT 18 17 CONECT 19 17 20 21 CONECT 20 19 108 109 110 CONECT 21 19 22 111 112 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 25 26 CONECT 25 24 113 114 115 CONECT 26 24 27 31 116 CONECT 27 26 28 117 118 CONECT 28 27 29 30 119 CONECT 29 28 120 121 122 CONECT 30 28 123 124 125 CONECT 31 26 32 33 CONECT 32 31 CONECT 33 31 34 126 CONECT 34 33 35 38 127 CONECT 35 34 36 37 128 CONECT 36 35 129 130 131 CONECT 37 35 132 133 134 CONECT 38 34 39 40 CONECT 39 38 CONECT 40 38 41 42 CONECT 41 40 135 136 137 CONECT 42 40 43 47 138 CONECT 43 42 44 139 140 CONECT 44 43 45 46 141 CONECT 45 44 142 143 144 CONECT 46 44 145 146 147 CONECT 47 42 48 49 CONECT 48 47 CONECT 49 47 50 148 CONECT 50 49 51 52 149 CONECT 51 50 150 151 152 CONECT 52 50 53 54 CONECT 53 52 CONECT 54 52 55 153 CONECT 55 54 56 57 154 CONECT 56 55 155 156 157 CONECT 57 55 58 59 CONECT 58 57 CONECT 59 57 60 61 CONECT 60 59 158 159 160 CONECT 61 59 62 66 161 CONECT 62 61 63 162 163 CONECT 63 62 64 65 164 CONECT 64 63 165 166 167 CONECT 65 63 168 169 170 CONECT 66 61 67 68 CONECT 67 66 CONECT 68 66 69 70 CONECT 69 68 171 172 173 CONECT 70 68 71 75 174 CONECT 71 70 72 175 176 CONECT 72 71 73 74 177 CONECT 73 72 178 179 180 CONECT 74 72 181 182 183 CONECT 75 70 76 77 CONECT 76 75 CONECT 77 75 78 79 CONECT 78 77 184 185 186 CONECT 79 77 80 83 187 CONECT 80 79 81 82 188 CONECT 81 80 189 190 191 CONECT 82 80 192 193 194 CONECT 83 79 84 85 CONECT 84 83 CONECT 85 83 86 9 CONECT 86 85 195 196 197 CONECT 87 1 CONECT 88 1 CONECT 89 1 CONECT 90 2 CONECT 91 3 CONECT 92 4 CONECT 93 4 CONECT 94 5 CONECT 95 6 CONECT 96 6 CONECT 97 6 CONECT 98 7 CONECT 99 8 CONECT 100 9 CONECT 101 12 CONECT 102 13 CONECT 103 14 CONECT 104 15 CONECT 105 15 CONECT 106 15 CONECT 107 16 CONECT 108 20 CONECT 109 20 CONECT 110 20 CONECT 111 21 CONECT 112 21 CONECT 113 25 CONECT 114 25 CONECT 115 25 CONECT 116 26 CONECT 117 27 CONECT 118 27 CONECT 119 28 CONECT 120 29 CONECT 121 29 CONECT 122 29 CONECT 123 30 CONECT 124 30 CONECT 125 30 CONECT 126 33 CONECT 127 34 CONECT 128 35 CONECT 129 36 CONECT 130 36 CONECT 131 36 CONECT 132 37 CONECT 133 37 CONECT 134 37 CONECT 135 41 CONECT 136 41 CONECT 137 41 CONECT 138 42 CONECT 139 43 CONECT 140 43 CONECT 141 44 CONECT 142 45 CONECT 143 45 CONECT 144 45 CONECT 145 46 CONECT 146 46 CONECT 147 46 CONECT 148 49 CONECT 149 50 CONECT 150 51 CONECT 151 51 CONECT 152 51 CONECT 153 54 CONECT 154 55 CONECT 155 56 CONECT 156 56 CONECT 157 56 CONECT 158 60 CONECT 159 60 CONECT 160 60 CONECT 161 61 CONECT 162 62 CONECT 163 62 CONECT 164 63 CONECT 165 64 CONECT 166 64 CONECT 167 64 CONECT 168 65 CONECT 169 65 CONECT 170 65 CONECT 171 69 CONECT 172 69 CONECT 173 69 CONECT 174 70 CONECT 175 71 CONECT 176 71 CONECT 177 72 CONECT 178 73 CONECT 179 73 CONECT 180 73 CONECT 181 74 CONECT 182 74 CONECT 183 74 CONECT 184 78 CONECT 185 78 CONECT 186 78 CONECT 187 79 CONECT 188 80 CONECT 189 81 CONECT 190 81 CONECT 191 81 CONECT 192 82 CONECT 193 82 CONECT 194 82 CONECT 195 86 CONECT 196 86 CONECT 197 86 MASTER 0 0 0 0 0 0 0 0 197 0 394 0 END SMILES for NP0023292 (Cyclosporin C)[H]O[C@]([H])(C([H])([H])[H])[C@]1([H])N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)C([H])([H])N(C1=O)C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])C([H])([H])C(\[H])=C(/[H])C([H])([H])[H] INCHI for NP0023292 (Cyclosporin C)InChI=1S/C62H111N11O13/c1-25-26-27-39(14)52(76)51-56(80)66-49(42(17)74)60(84)67(18)32-47(75)68(19)43(28-33(2)3)55(79)65-48(37(10)11)61(85)69(20)44(29-34(4)5)54(78)63-40(15)53(77)64-41(16)57(81)70(21)45(30-35(6)7)58(82)71(22)46(31-36(8)9)59(83)72(23)50(38(12)13)62(86)73(51)24/h25-26,33-46,48-52,74,76H,27-32H2,1-24H3,(H,63,78)(H,64,77)(H,65,79)(H,66,80)/b26-25+/t39-,40+,41-,42-,43+,44+,45+,46+,48+,49+,50+,51+,52-/m1/s1 3D Structure for NP0023292 (Cyclosporin C) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C62H111N11O13 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1218.6340 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1217.83628 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-33-[(1R,2R,4E)-1-hydroxy-2-methylhex-4-en-1-yl]-30-[(1R)-1-hydroxyethyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-bis(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontan-2,5,8,11,14,17,20,23,26,29,32-undecone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-33-[(1R,2R,4E)-1-hydroxy-2-methylhex-4-en-1-yl]-30-[(1R)-1-hydroxyethyl]-3,21-diisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontan-2,5,8,11,14,17,20,23,26,29,32-undecone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | C\C=C\C[C@@H](C)[C@@H](O)[C@@H]1N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C(=O)[C@@H](NC1=O)[C@@H](C)O)C(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C62H111N11O13/c1-25-26-27-39(14)52(76)51-56(80)66-49(42(17)74)60(84)67(18)32-47(75)68(19)43(28-33(2)3)55(79)65-48(37(10)11)61(85)69(20)44(29-34(4)5)54(78)63-40(15)53(77)64-41(16)57(81)70(21)45(30-35(6)7)58(82)71(22)46(31-36(8)9)59(83)72(23)50(38(12)13)62(86)73(51)24/h25-26,33-46,48-52,74,76H,27-32H2,1-24H3,(H,63,78)(H,64,77)(H,65,79)(H,66,80)/b26-25+/t39-,40+,41-,42-,43+,44+,45+,46+,48+,49+,50+,51+,52-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | JTOKYIBTLUQVQV-QRVTZXGZSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| 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 | NPA028321 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 4450114 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 5287817 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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