Showing NP-Card for Ganefromycin α (NP0020977)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 06:17:56 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:35:08 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0020977 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Ganefromycin α | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Ganefromycin alpha is also known as LL-e 19020 alpha or ganefromycin α. Ganefromycin α is found in Streptomyces and Streptomyces lydicus. It was first documented in 1988 (PMID: 3192501). Based on a literature review very few articles have been published on Ganefromycin alpha (PMID: 34383398) (PMID: 34383397) (PMID: 34383396) (PMID: 34384147) (PMID: 34384146) (PMID: 34384145). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0020977 (Ganefromycin α)
Mrv1652307042107563D
182187 0 0 0 0 999 V2000
-9.2860 4.2536 6.3578 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6402 3.8407 4.9788 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.0000 4.0202 0.9111 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.4769 1.3653 -1.4600 C 0 0 2 0 0 0 0 0 0 0 0 0
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5.8297 -0.3807 -5.2982 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4622 -1.7533 -5.1978 C 0 0 1 0 0 0 0 0 0 0 0 0
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6.5999 -2.3120 -2.9453 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.2994 -10.5652 7.3411 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.0294 3.4055 -5.9090 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.0514 3.7521 -3.8140 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.2093 4.3241 -3.6733 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.3490 9.0871 4.9157 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.3824 3.3080 5.6138 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.4340 1.8075 5.8581 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5812 2.9413 6.5928 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0020977 (Ganefromycin α)
RDKit 3D
182187 0 0 0 0 0 0 0 0999 V2000
-9.2860 4.2536 6.3578 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6402 3.8407 4.9788 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7213 3.7526 4.0384 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3441 4.0675 4.3686 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3640 4.0004 3.4722 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9578 4.2917 3.6928 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2317 3.6010 2.6998 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0027 4.3042 2.4343 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2667 5.5479 1.9193 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3028 3.4641 1.4177 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0000 4.0202 0.9111 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4877 3.1537 -0.0756 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7402 3.5736 -0.5731 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7242 2.4638 -0.4397 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4769 1.3653 -1.4600 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5933 0.5473 -1.4907 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2748 -0.7169 -1.0525 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1935 1.9112 -2.8163 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9340 1.2985 -3.7903 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2325 0.7468 -4.8317 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3823 -0.7480 -4.9886 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6102 -1.1059 -5.7861 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2790 -1.1394 -7.1411 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6541 -2.3683 -7.6933 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5989 0.0512 -5.5777 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8007 -0.3007 -6.2025 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8297 -0.3807 -5.2982 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4622 -1.7533 -5.1978 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3844 -1.7937 -3.9785 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5999 -2.3120 -2.9453 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1195 -3.4847 -2.4170 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7768 -0.3951 -3.5708 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9627 0.0581 -2.5119 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8356 0.5926 -4.6859 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8656 1.9879 -4.0370 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7947 0.5422 -5.5785 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0004 1.2380 -6.2584 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6936 2.5201 -5.8757 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6356 1.3901 -5.9925 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4224 3.4150 -2.7982 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8551 3.8108 -2.7293 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5873 4.0079 -1.8933 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1487 3.0560 0.2769 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1450 3.7039 -0.0673 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7754 1.8808 -0.4156 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4999 1.3443 -1.5436 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7586 0.0713 -1.9002 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3629 -1.0966 -1.8302 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6472 -2.3478 -2.1695 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2424 -3.5224 -2.0901 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6836 -3.4684 -1.6433 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6887 -4.8309 -2.3358 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8723 -5.6282 -1.1812 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5609 -6.7745 -1.4671 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2209 -4.9273 -2.6643 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8314 -4.1747 -3.9061 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3424 -4.6538 -1.4988 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1383 -4.7486 -1.7566 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6993 -4.9664 -0.3464 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4268 -3.8322 -0.0132 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4468 -5.0718 0.4575 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5251 -5.8639 1.6536 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3615 -6.8055 1.9548 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1796 -7.5370 3.1953 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9704 -8.5002 3.6337 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7224 -9.1887 4.8987 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4907 -10.1449 5.3491 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2653 -10.8459 6.6038 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2994 -10.5652 7.3411 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1364 -11.8405 6.9864 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5076 -5.5901 -0.4508 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3499 4.4096 3.7676 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9708 4.2036 3.7486 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0657 5.0536 4.3634 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5591 6.0484 4.9524 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3997 4.8718 4.3724 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9994 5.9699 5.1644 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1095 5.8082 6.5293 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6631 6.8276 7.2941 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0997 7.9902 6.7005 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9976 8.1645 5.3465 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4413 7.1368 4.5966 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9745 3.3284 4.6820 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9563 2.1141 4.0548 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3842 3.8302 5.0062 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2141 4.9791 5.9824 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1197 2.6722 5.6002 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8584 5.2805 6.3783 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6045 3.5330 6.8470 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2021 4.3162 6.9914 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6999 3.6085 4.7632 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0383 3.4468 3.0494 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0704 4.3666 5.3580 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7113 3.6896 2.4743 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7244 5.3657 3.5520 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6626 6.1841 2.3732 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0694 2.4537 1.9434 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2244 4.2028 1.6403 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1909 5.0013 0.3858 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0728 4.4617 -0.0154 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5362 1.9751 0.5643 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7839 2.7664 -0.3964 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6172 0.7475 -1.0813 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1267 -1.4071 -1.0694 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4459 -1.1592 -1.6380 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9044 -0.7145 0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0911 1.8098 -3.0201 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1372 0.9289 -4.7151 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3093 -1.2851 -4.0386 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4988 -1.0946 -5.6020 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0785 -2.0508 -5.4871 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1221 -3.1734 -7.1719 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5017 -2.3907 -8.7862 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7648 -2.4937 -7.5431 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8041 0.1939 -4.5083 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4428 -0.1519 -4.2649 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6524 -2.5013 -5.1013 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0643 -2.0221 -6.0809 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2731 -2.3953 -4.1986 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1237 -3.2565 -2.0278 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4244 -3.8382 -1.6204 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2473 -4.2588 -3.2169 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8082 -0.4671 -3.1400 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0406 -0.6032 -1.7919 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7986 0.5255 -5.2521 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2113 1.9937 -3.1379 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8876 2.2138 -3.6961 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5412 2.7649 -4.7590 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1129 1.1128 -7.3623 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5184 2.6966 -6.6215 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0294 3.4055 -5.9090 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2036 2.4346 -4.8896 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0514 3.7521 -3.8140 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5253 2.9226 -2.6525 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0822 4.5773 -1.9368 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2093 4.3241 -3.6733 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9085 1.3290 -0.1071 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4735 2.0441 -2.4195 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5189 1.0520 -1.2783 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7477 0.1408 -2.2037 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3932 -1.0879 -1.5234 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6370 -2.3027 -2.4956 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1348 -4.4494 -1.5554 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7547 -2.8814 -0.6900 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2019 -2.8466 -2.4181 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2134 -5.3630 -3.1609 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6814 -7.3464 -0.5214 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9006 -7.4391 -2.1009 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5222 -6.6526 -1.9751 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0761 -6.0261 -2.9010 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0274 -3.4638 -3.7320 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4084 -4.8655 -4.7010 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6863 -3.6899 -4.4185 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4761 -3.6137 -1.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3992 -5.6466 -2.3529 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5647 -3.8178 -2.1948 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3467 -5.8637 -0.2905 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0075 -3.4579 0.7999 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1126 -4.0281 0.7313 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3652 -5.6684 2.3423 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1811 -7.0103 1.2999 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6629 -7.3032 3.8514 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8170 -8.7811 3.0332 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1429 -8.8887 5.4916 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3394 -10.4087 4.7140 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6483 -11.7260 7.8502 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5585 5.3714 4.2936 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6917 3.8727 4.7773 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8017 4.8802 3.3346 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7835 4.9196 7.0496 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7669 6.7485 8.3736 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5407 8.8023 7.2884 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3490 9.0871 4.9157 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3581 7.2741 3.5337 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3824 3.3080 5.6138 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2825 1.5014 4.4648 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1572 5.1241 6.2881 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7888 4.8432 6.9178 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5078 5.9120 5.4411 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8637 2.2052 4.9097 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4340 1.8075 5.8581 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5812 2.9413 6.5928 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 6
8 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
15 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
22 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
29 32 1 0
32 33 1 0
32 34 1 0
34 35 1 0
34 36 1 0
25 37 1 0
37 38 1 0
37 39 1 0
18 40 1 0
40 41 1 0
40 42 1 0
10 43 1 0
43 44 2 0
43 45 1 0
45 46 1 0
46 47 1 0
47 48 2 0
48 49 1 0
49 50 2 0
50 51 1 0
50 52 1 0
52 53 1 0
53 54 1 0
52 55 1 0
55 56 1 0
55 57 1 0
57 58 1 0
58 59 1 0
59 60 1 0
59 61 1 0
61 62 1 0
62 63 2 0
63 64 1 0
64 65 2 0
65 66 1 0
66 67 2 0
67 68 1 0
68 69 2 0
68 70 1 0
61 71 1 0
8 72 1 0
72 73 1 0
73 74 1 0
74 75 2 0
74 76 1 0
76 77 1 0
77 78 2 0
78 79 1 0
79 80 2 0
80 81 1 0
81 82 2 0
72 83 1 0
83 84 1 0
83 85 1 0
85 86 1 1
85 87 1 0
85 6 1 0
42 13 1 0
71 57 1 0
82 77 1 0
39 20 1 0
36 27 1 0
1 88 1 0
1 89 1 0
1 90 1 0
2 91 1 0
3 92 1 0
4 93 1 0
5 94 1 0
6 95 1 6
9 96 1 0
10 97 1 1
11 98 1 0
11 99 1 0
13100 1 1
14101 1 0
14102 1 0
15103 1 1
17104 1 0
17105 1 0
17106 1 0
18107 1 6
20108 1 1
21109 1 0
21110 1 0
22111 1 1
24112 1 0
24113 1 0
24114 1 0
25115 1 1
27116 1 1
28117 1 0
28118 1 0
29119 1 6
31120 1 0
31121 1 0
31122 1 0
32123 1 1
33124 1 0
34125 1 6
35126 1 0
35127 1 0
35128 1 0
37129 1 6
38130 1 0
38131 1 0
38132 1 0
40133 1 6
41134 1 0
41135 1 0
41136 1 0
45137 1 0
46138 1 0
46139 1 0
47140 1 0
48141 1 0
49142 1 0
51143 1 0
51144 1 0
51145 1 0
52146 1 6
54147 1 0
54148 1 0
54149 1 0
55150 1 6
56151 1 0
56152 1 0
56153 1 0
57154 1 1
58155 1 0
58156 1 0
59157 1 6
60158 1 0
61159 1 1
62160 1 0
63161 1 0
64162 1 0
65163 1 0
66164 1 0
67165 1 0
70166 1 0
72167 1 1
76168 1 0
76169 1 0
78170 1 0
79171 1 0
80172 1 0
81173 1 0
82174 1 0
83175 1 1
84176 1 0
86177 1 0
86178 1 0
86179 1 0
87180 1 0
87181 1 0
87182 1 0
M END
3D SDF for NP0020977 (Ganefromycin α)
Mrv1652307042107563D
182187 0 0 0 0 999 V2000
-9.2860 4.2536 6.3578 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6402 3.8407 4.9788 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7213 3.7526 4.0384 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3441 4.0675 4.3686 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3640 4.0004 3.4722 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9578 4.2917 3.6928 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2317 3.6010 2.6998 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0027 4.3042 2.4343 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2667 5.5479 1.9193 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3028 3.4641 1.4177 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0000 4.0202 0.9111 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4877 3.1537 -0.0756 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7402 3.5736 -0.5731 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7242 2.4638 -0.4397 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4769 1.3653 -1.4600 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5933 0.5473 -1.4907 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2748 -0.7169 -1.0525 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1935 1.9112 -2.8163 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9340 1.2985 -3.7903 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2325 0.7468 -4.8317 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3823 -0.7480 -4.9886 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6102 -1.1059 -5.7861 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2790 -1.1394 -7.1411 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6541 -2.3683 -7.6933 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5989 0.0512 -5.5777 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8007 -0.3007 -6.2025 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8297 -0.3807 -5.2982 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4622 -1.7533 -5.1978 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3844 -1.7937 -3.9785 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5999 -2.3120 -2.9453 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1195 -3.4847 -2.4170 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7768 -0.3951 -3.5708 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9627 0.0581 -2.5119 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8356 0.5926 -4.6859 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8656 1.9879 -4.0370 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7947 0.5422 -5.5785 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0004 1.2380 -6.2584 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6936 2.5201 -5.8757 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6356 1.3901 -5.9925 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4224 3.4150 -2.7982 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8551 3.8108 -2.7293 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5873 4.0079 -1.8933 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1487 3.0560 0.2769 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1450 3.7039 -0.0673 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7754 1.8808 -0.4156 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4999 1.3443 -1.5436 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7586 0.0713 -1.9002 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3629 -1.0966 -1.8302 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6472 -2.3478 -2.1695 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2424 -3.5224 -2.0901 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6836 -3.4684 -1.6433 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6887 -4.8309 -2.3358 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8723 -5.6282 -1.1812 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5609 -6.7745 -1.4671 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2209 -4.9273 -2.6643 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8314 -4.1747 -3.9061 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3424 -4.6538 -1.4988 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1383 -4.7486 -1.7566 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6993 -4.9664 -0.3464 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4268 -3.8322 -0.0132 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4468 -5.0718 0.4575 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5251 -5.8639 1.6536 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3615 -6.8055 1.9548 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1796 -7.5370 3.1953 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9704 -8.5002 3.6337 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7224 -9.1887 4.8987 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4907 -10.1449 5.3491 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2653 -10.8459 6.6038 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2994 -10.5652 7.3411 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1364 -11.8405 6.9864 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5076 -5.5901 -0.4508 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3499 4.4096 3.7676 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9708 4.2036 3.7486 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0657 5.0536 4.3634 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5591 6.0484 4.9524 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3997 4.8718 4.3724 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9994 5.9699 5.1644 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1095 5.8082 6.5293 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6631 6.8276 7.2941 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0997 7.9902 6.7005 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9976 8.1645 5.3465 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4413 7.1368 4.5966 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9745 3.3284 4.6820 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9563 2.1141 4.0548 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3842 3.8302 5.0062 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2141 4.9791 5.9824 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1197 2.6722 5.6002 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8584 5.2805 6.3783 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6045 3.5330 6.8470 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2021 4.3162 6.9914 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6999 3.6085 4.7632 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0383 3.4468 3.0494 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0704 4.3666 5.3580 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7113 3.6896 2.4743 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7244 5.3657 3.5520 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6626 6.1841 2.3732 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0694 2.4537 1.9434 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2244 4.2028 1.6403 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1909 5.0013 0.3858 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0728 4.4617 -0.0154 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5362 1.9751 0.5643 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7839 2.7664 -0.3964 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6172 0.7475 -1.0813 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1267 -1.4071 -1.0694 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4459 -1.1592 -1.6380 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9044 -0.7145 0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0911 1.8098 -3.0201 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1372 0.9289 -4.7151 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3093 -1.2851 -4.0386 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4988 -1.0946 -5.6020 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0785 -2.0508 -5.4871 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1221 -3.1734 -7.1719 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5017 -2.3907 -8.7862 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7648 -2.4937 -7.5431 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8041 0.1939 -4.5083 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4428 -0.1519 -4.2649 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6524 -2.5013 -5.1013 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0643 -2.0221 -6.0809 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2731 -2.3953 -4.1986 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1237 -3.2565 -2.0278 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4244 -3.8382 -1.6204 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2473 -4.2588 -3.2169 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8082 -0.4671 -3.1400 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0406 -0.6032 -1.7919 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7986 0.5255 -5.2521 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2113 1.9937 -3.1379 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8876 2.2138 -3.6961 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5412 2.7649 -4.7590 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1129 1.1128 -7.3623 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5184 2.6966 -6.6215 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0294 3.4055 -5.9090 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2036 2.4346 -4.8896 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0514 3.7521 -3.8140 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5253 2.9226 -2.6525 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0822 4.5773 -1.9368 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2093 4.3241 -3.6733 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9085 1.3290 -0.1071 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4735 2.0441 -2.4195 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5189 1.0520 -1.2783 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7477 0.1408 -2.2037 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3932 -1.0879 -1.5234 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6370 -2.3027 -2.4956 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1348 -4.4494 -1.5554 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7547 -2.8814 -0.6900 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2019 -2.8466 -2.4181 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2134 -5.3630 -3.1609 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6814 -7.3464 -0.5214 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9006 -7.4391 -2.1009 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5222 -6.6526 -1.9751 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0761 -6.0261 -2.9010 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0274 -3.4638 -3.7320 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4084 -4.8655 -4.7010 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6863 -3.6899 -4.4185 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4761 -3.6137 -1.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3992 -5.6466 -2.3529 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5647 -3.8178 -2.1948 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3467 -5.8637 -0.2905 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0075 -3.4579 0.7999 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1126 -4.0281 0.7313 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3652 -5.6684 2.3423 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1811 -7.0103 1.2999 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6629 -7.3032 3.8514 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8170 -8.7811 3.0332 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1429 -8.8887 5.4916 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3394 -10.4087 4.7140 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6483 -11.7260 7.8502 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5585 5.3714 4.2936 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6917 3.8727 4.7773 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8017 4.8802 3.3346 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7835 4.9196 7.0496 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7669 6.7485 8.3736 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5407 8.8023 7.2884 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3490 9.0871 4.9157 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3581 7.2741 3.5337 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3824 3.3080 5.6138 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2825 1.5014 4.4648 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1572 5.1241 6.2881 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7888 4.8432 6.9178 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5078 5.9120 5.4411 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8637 2.2052 4.9097 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4340 1.8075 5.8581 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5812 2.9413 6.5928 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 2 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 6 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
15 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
22 25 1 0 0 0 0
25 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
29 30 1 0 0 0 0
30 31 1 0 0 0 0
29 32 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
34 36 1 0 0 0 0
25 37 1 0 0 0 0
37 38 1 0 0 0 0
37 39 1 0 0 0 0
18 40 1 0 0 0 0
40 41 1 0 0 0 0
40 42 1 0 0 0 0
10 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 2 0 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
50 51 1 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
52 55 1 0 0 0 0
55 56 1 0 0 0 0
55 57 1 0 0 0 0
57 58 1 0 0 0 0
58 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 2 0 0 0 0
63 64 1 0 0 0 0
64 65 2 0 0 0 0
65 66 1 0 0 0 0
66 67 2 0 0 0 0
67 68 1 0 0 0 0
68 69 2 0 0 0 0
68 70 1 0 0 0 0
61 71 1 0 0 0 0
8 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 2 0 0 0 0
74 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 2 0 0 0 0
78 79 1 0 0 0 0
79 80 2 0 0 0 0
80 81 1 0 0 0 0
81 82 2 0 0 0 0
72 83 1 0 0 0 0
83 84 1 0 0 0 0
83 85 1 0 0 0 0
85 86 1 1 0 0 0
85 87 1 0 0 0 0
85 6 1 0 0 0 0
42 13 1 0 0 0 0
71 57 1 0 0 0 0
82 77 1 0 0 0 0
39 20 1 0 0 0 0
36 27 1 0 0 0 0
1 88 1 0 0 0 0
1 89 1 0 0 0 0
1 90 1 0 0 0 0
2 91 1 0 0 0 0
3 92 1 0 0 0 0
4 93 1 0 0 0 0
5 94 1 0 0 0 0
6 95 1 6 0 0 0
9 96 1 0 0 0 0
10 97 1 1 0 0 0
11 98 1 0 0 0 0
11 99 1 0 0 0 0
13100 1 1 0 0 0
14101 1 0 0 0 0
14102 1 0 0 0 0
15103 1 1 0 0 0
17104 1 0 0 0 0
17105 1 0 0 0 0
17106 1 0 0 0 0
18107 1 6 0 0 0
20108 1 1 0 0 0
21109 1 0 0 0 0
21110 1 0 0 0 0
22111 1 1 0 0 0
24112 1 0 0 0 0
24113 1 0 0 0 0
24114 1 0 0 0 0
25115 1 1 0 0 0
27116 1 1 0 0 0
28117 1 0 0 0 0
28118 1 0 0 0 0
29119 1 6 0 0 0
31120 1 0 0 0 0
31121 1 0 0 0 0
31122 1 0 0 0 0
32123 1 1 0 0 0
33124 1 0 0 0 0
34125 1 6 0 0 0
35126 1 0 0 0 0
35127 1 0 0 0 0
35128 1 0 0 0 0
37129 1 6 0 0 0
38130 1 0 0 0 0
38131 1 0 0 0 0
38132 1 0 0 0 0
40133 1 6 0 0 0
41134 1 0 0 0 0
41135 1 0 0 0 0
41136 1 0 0 0 0
45137 1 0 0 0 0
46138 1 0 0 0 0
46139 1 0 0 0 0
47140 1 0 0 0 0
48141 1 0 0 0 0
49142 1 0 0 0 0
51143 1 0 0 0 0
51144 1 0 0 0 0
51145 1 0 0 0 0
52146 1 6 0 0 0
54147 1 0 0 0 0
54148 1 0 0 0 0
54149 1 0 0 0 0
55150 1 6 0 0 0
56151 1 0 0 0 0
56152 1 0 0 0 0
56153 1 0 0 0 0
57154 1 1 0 0 0
58155 1 0 0 0 0
58156 1 0 0 0 0
59157 1 6 0 0 0
60158 1 0 0 0 0
61159 1 1 0 0 0
62160 1 0 0 0 0
63161 1 0 0 0 0
64162 1 0 0 0 0
65163 1 0 0 0 0
66164 1 0 0 0 0
67165 1 0 0 0 0
70166 1 0 0 0 0
72167 1 1 0 0 0
76168 1 0 0 0 0
76169 1 0 0 0 0
78170 1 0 0 0 0
79171 1 0 0 0 0
80172 1 0 0 0 0
81173 1 0 0 0 0
82174 1 0 0 0 0
83175 1 1 0 0 0
84176 1 0 0 0 0
86177 1 0 0 0 0
86178 1 0 0 0 0
86179 1 0 0 0 0
87180 1 0 0 0 0
87181 1 0 0 0 0
87182 1 0 0 0 0
M END
> <DATABASE_ID>
NP0020977
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])[C@]1([H])O[C@@]([H])(C([H])([H])[C@@]1([H])O[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C(=C(/[H])\C(\[H])=C(/[H])C([H])([H])N([H])C(=O)[C@@]([H])(C([H])([H])O[C@]1([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[C@@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(OC([H])([H])[H])C3([H])[H])[C@]([H])(OC([H])([H])[H])C2([H])[H])[C@@]([H])(OC([H])([H])[H])C1([H])[H])[C@@]1(O[H])O[C@@]([H])(C(\[H])=C(/[H])\C(\[H])=C(\[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]1([H])OC(=O)C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])\C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C65H95NO21/c1-13-14-18-29-51-64(7,8)61(72)62(84-53(70)32-43-26-19-17-20-27-43)65(74,87-51)44(63(73)66-31-24-23-25-38(2)58(78-12)39(3)47-33-45(67)46(83-47)28-21-15-16-22-30-52(68)69)37-79-54-35-49(76-10)59(41(5)81-54)86-56-36-50(77-11)60(42(6)82-56)85-55-34-48(75-9)57(71)40(4)80-55/h13-30,39-42,44-51,54-62,67,71-72,74H,31-37H2,1-12H3,(H,66,73)(H,68,69)/b14-13-,16-15+,24-23+,28-21+,29-18+,30-22+,38-25+/t39-,40-,41-,42-,44+,45+,46-,47-,48-,49-,50+,51-,54+,55-,56+,57+,58-,59+,60-,61-,62+,65+/m0/s1
> <INCHI_KEY>
UDVVGDCMWCVRCO-HQDNJGEPSA-N
> <FORMULA>
C65H95NO21
> <MOLECULAR_WEIGHT>
1226.461
> <EXACT_MASS>
1225.639659083
> <JCHEM_ACCEPTOR_COUNT>
20
> <JCHEM_ATOM_COUNT>
182
> <JCHEM_AVERAGE_POLARIZABILITY>
134.84808439774287
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2E,4E,6E)-7-[(2S,3R,5S)-5-[(2S,3R,4E,6E)-8-[(2S)-2-[(2R,3R,4R,6S)-2,4-dihydroxy-5,5-dimethyl-6-[(1E,3Z)-penta-1,3-dien-1-yl]-3-[(2-phenylacetyl)oxy]oxan-2-yl]-3-{[(2R,4S,5R,6S)-5-{[(2R,4R,5S,6S)-5-{[(2S,4S,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}propanamido]-3-methoxy-4-methylocta-4,6-dien-2-yl]-3-hydroxyoxolan-2-yl]hepta-2,4,6-trienoic acid
> <ALOGPS_LOGP>
5.56
> <JCHEM_LOGP>
6.82021209966667
> <ALOGPS_LOGS>
-5.33
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
10.522086309961047
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.227696409201729
> <JCHEM_PKA_STRONGEST_BASIC>
-3.026914726408325
> <JCHEM_POLAR_SURFACE_AREA>
284.38
> <JCHEM_REFRACTIVITY>
323.88450000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
29
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.78e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,6E)-7-[(2S,3R,5S)-5-[(2S,3R,4E,6E)-8-[(2S)-2-[(2R,3R,4R,6S)-2,4-dihydroxy-5,5-dimethyl-6-[(1E,3Z)-penta-1,3-dien-1-yl]-3-[(2-phenylacetyl)oxy]oxan-2-yl]-3-{[(2R,4S,5R,6S)-5-{[(2R,4R,5S,6S)-5-{[(2S,4S,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}propanamido]-3-methoxy-4-methylocta-4,6-dien-2-yl]-3-hydroxyoxolan-2-yl]hepta-2,4,6-trienoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0020977 (Ganefromycin α)
RDKit 3D
182187 0 0 0 0 0 0 0 0999 V2000
-9.2860 4.2536 6.3578 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6402 3.8407 4.9788 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7213 3.7526 4.0384 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3441 4.0675 4.3686 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3640 4.0004 3.4722 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9578 4.2917 3.6928 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2317 3.6010 2.6998 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0027 4.3042 2.4343 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2667 5.5479 1.9193 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3028 3.4641 1.4177 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0000 4.0202 0.9111 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4877 3.1537 -0.0756 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7402 3.5736 -0.5731 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7242 2.4638 -0.4397 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4769 1.3653 -1.4600 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5933 0.5473 -1.4907 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2748 -0.7169 -1.0525 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1935 1.9112 -2.8163 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9340 1.2985 -3.7903 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2325 0.7468 -4.8317 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3823 -0.7480 -4.9886 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6102 -1.1059 -5.7861 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2790 -1.1394 -7.1411 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6541 -2.3683 -7.6933 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5989 0.0512 -5.5777 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8007 -0.3007 -6.2025 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8297 -0.3807 -5.2982 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4622 -1.7533 -5.1978 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3844 -1.7937 -3.9785 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5999 -2.3120 -2.9453 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1195 -3.4847 -2.4170 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7768 -0.3951 -3.5708 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9627 0.0581 -2.5119 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8356 0.5926 -4.6859 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8656 1.9879 -4.0370 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7947 0.5422 -5.5785 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0004 1.2380 -6.2584 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6936 2.5201 -5.8757 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6356 1.3901 -5.9925 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4224 3.4150 -2.7982 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8551 3.8108 -2.7293 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5873 4.0079 -1.8933 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1487 3.0560 0.2769 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1450 3.7039 -0.0673 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7754 1.8808 -0.4156 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4999 1.3443 -1.5436 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7586 0.0713 -1.9002 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3629 -1.0966 -1.8302 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6472 -2.3478 -2.1695 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2424 -3.5224 -2.0901 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6836 -3.4684 -1.6433 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6887 -4.8309 -2.3358 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8723 -5.6282 -1.1812 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5609 -6.7745 -1.4671 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2209 -4.9273 -2.6643 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8314 -4.1747 -3.9061 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3424 -4.6538 -1.4988 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1383 -4.7486 -1.7566 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0020977 (Ganefromycin α)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 -9.286 4.254 6.358 0.00 0.00 C+0 HETATM 2 C UNK 0 -9.640 3.841 4.979 0.00 0.00 C+0 HETATM 3 C UNK 0 -8.721 3.753 4.038 0.00 0.00 C+0 HETATM 4 C UNK 0 -7.344 4.067 4.369 0.00 0.00 C+0 HETATM 5 C UNK 0 -6.364 4.000 3.472 0.00 0.00 C+0 HETATM 6 C UNK 0 -4.958 4.292 3.693 0.00 0.00 C+0 HETATM 7 O UNK 0 -4.232 3.601 2.700 0.00 0.00 O+0 HETATM 8 C UNK 0 -3.003 4.304 2.434 0.00 0.00 C+0 HETATM 9 O UNK 0 -3.267 5.548 1.919 0.00 0.00 O+0 HETATM 10 C UNK 0 -2.303 3.464 1.418 0.00 0.00 C+0 HETATM 11 C UNK 0 -1.000 4.020 0.911 0.00 0.00 C+0 HETATM 12 O UNK 0 -0.488 3.154 -0.076 0.00 0.00 O+0 HETATM 13 C UNK 0 0.740 3.574 -0.573 0.00 0.00 C+0 HETATM 14 C UNK 0 1.724 2.464 -0.440 0.00 0.00 C+0 HETATM 15 C UNK 0 1.477 1.365 -1.460 0.00 0.00 C+0 HETATM 16 O UNK 0 2.593 0.547 -1.491 0.00 0.00 O+0 HETATM 17 C UNK 0 2.275 -0.717 -1.052 0.00 0.00 C+0 HETATM 18 C UNK 0 1.194 1.911 -2.816 0.00 0.00 C+0 HETATM 19 O UNK 0 1.934 1.299 -3.790 0.00 0.00 O+0 HETATM 20 C UNK 0 1.232 0.747 -4.832 0.00 0.00 C+0 HETATM 21 C UNK 0 1.382 -0.748 -4.989 0.00 0.00 C+0 HETATM 22 C UNK 0 2.610 -1.106 -5.786 0.00 0.00 C+0 HETATM 23 O UNK 0 2.279 -1.139 -7.141 0.00 0.00 O+0 HETATM 24 C UNK 0 2.654 -2.368 -7.693 0.00 0.00 C+0 HETATM 25 C UNK 0 3.599 0.051 -5.578 0.00 0.00 C+0 HETATM 26 O UNK 0 4.801 -0.301 -6.202 0.00 0.00 O+0 HETATM 27 C UNK 0 5.830 -0.381 -5.298 0.00 0.00 C+0 HETATM 28 C UNK 0 6.462 -1.753 -5.198 0.00 0.00 C+0 HETATM 29 C UNK 0 7.384 -1.794 -3.978 0.00 0.00 C+0 HETATM 30 O UNK 0 6.600 -2.312 -2.945 0.00 0.00 O+0 HETATM 31 C UNK 0 7.120 -3.485 -2.417 0.00 0.00 C+0 HETATM 32 C UNK 0 7.777 -0.395 -3.571 0.00 0.00 C+0 HETATM 33 O UNK 0 6.963 0.058 -2.512 0.00 0.00 O+0 HETATM 34 C UNK 0 7.836 0.593 -4.686 0.00 0.00 C+0 HETATM 35 C UNK 0 7.866 1.988 -4.037 0.00 0.00 C+0 HETATM 36 O UNK 0 6.795 0.542 -5.579 0.00 0.00 O+0 HETATM 37 C UNK 0 3.000 1.238 -6.258 0.00 0.00 C+0 HETATM 38 C UNK 0 3.694 2.520 -5.876 0.00 0.00 C+0 HETATM 39 O UNK 0 1.636 1.390 -5.992 0.00 0.00 O+0 HETATM 40 C UNK 0 1.422 3.415 -2.798 0.00 0.00 C+0 HETATM 41 C UNK 0 2.855 3.811 -2.729 0.00 0.00 C+0 HETATM 42 O UNK 0 0.587 4.008 -1.893 0.00 0.00 O+0 HETATM 43 C UNK 0 -3.149 3.056 0.277 0.00 0.00 C+0 HETATM 44 O UNK 0 -4.145 3.704 -0.067 0.00 0.00 O+0 HETATM 45 N UNK 0 -2.775 1.881 -0.416 0.00 0.00 N+0 HETATM 46 C UNK 0 -3.500 1.344 -1.544 0.00 0.00 C+0 HETATM 47 C UNK 0 -2.759 0.071 -1.900 0.00 0.00 C+0 HETATM 48 C UNK 0 -3.363 -1.097 -1.830 0.00 0.00 C+0 HETATM 49 C UNK 0 -2.647 -2.348 -2.170 0.00 0.00 C+0 HETATM 50 C UNK 0 -3.242 -3.522 -2.090 0.00 0.00 C+0 HETATM 51 C UNK 0 -4.684 -3.468 -1.643 0.00 0.00 C+0 HETATM 52 C UNK 0 -2.689 -4.831 -2.336 0.00 0.00 C+0 HETATM 53 O UNK 0 -2.872 -5.628 -1.181 0.00 0.00 O+0 HETATM 54 C UNK 0 -3.561 -6.774 -1.467 0.00 0.00 C+0 HETATM 55 C UNK 0 -1.221 -4.927 -2.664 0.00 0.00 C+0 HETATM 56 C UNK 0 -0.831 -4.175 -3.906 0.00 0.00 C+0 HETATM 57 C UNK 0 -0.342 -4.654 -1.499 0.00 0.00 C+0 HETATM 58 C UNK 0 1.138 -4.749 -1.757 0.00 0.00 C+0 HETATM 59 C UNK 0 1.699 -4.966 -0.346 0.00 0.00 C+0 HETATM 60 O UNK 0 2.427 -3.832 -0.013 0.00 0.00 O+0 HETATM 61 C UNK 0 0.447 -5.072 0.458 0.00 0.00 C+0 HETATM 62 C UNK 0 0.525 -5.864 1.654 0.00 0.00 C+0 HETATM 63 C UNK 0 -0.362 -6.806 1.955 0.00 0.00 C+0 HETATM 64 C UNK 0 -0.180 -7.537 3.195 0.00 0.00 C+0 HETATM 65 C UNK 0 -0.970 -8.500 3.634 0.00 0.00 C+0 HETATM 66 C UNK 0 -0.722 -9.189 4.899 0.00 0.00 C+0 HETATM 67 C UNK 0 -1.491 -10.145 5.349 0.00 0.00 C+0 HETATM 68 C UNK 0 -1.265 -10.846 6.604 0.00 0.00 C+0 HETATM 69 O UNK 0 -0.299 -10.565 7.341 0.00 0.00 O+0 HETATM 70 O UNK 0 -2.136 -11.841 6.986 0.00 0.00 O+0 HETATM 71 O UNK 0 -0.508 -5.590 -0.451 0.00 0.00 O+0 HETATM 72 C UNK 0 -2.350 4.410 3.768 0.00 0.00 C+0 HETATM 73 O UNK 0 -0.971 4.204 3.749 0.00 0.00 O+0 HETATM 74 C UNK 0 -0.066 5.054 4.363 0.00 0.00 C+0 HETATM 75 O UNK 0 -0.559 6.048 4.952 0.00 0.00 O+0 HETATM 76 C UNK 0 1.400 4.872 4.372 0.00 0.00 C+0 HETATM 77 C UNK 0 1.999 5.970 5.164 0.00 0.00 C+0 HETATM 78 C UNK 0 2.110 5.808 6.529 0.00 0.00 C+0 HETATM 79 C UNK 0 2.663 6.828 7.294 0.00 0.00 C+0 HETATM 80 C UNK 0 3.100 7.990 6.700 0.00 0.00 C+0 HETATM 81 C UNK 0 2.998 8.165 5.346 0.00 0.00 C+0 HETATM 82 C UNK 0 2.441 7.137 4.597 0.00 0.00 C+0 HETATM 83 C UNK 0 -2.974 3.328 4.682 0.00 0.00 C+0 HETATM 84 O UNK 0 -2.956 2.114 4.055 0.00 0.00 O+0 HETATM 85 C UNK 0 -4.384 3.830 5.006 0.00 0.00 C+0 HETATM 86 C UNK 0 -4.214 4.979 5.982 0.00 0.00 C+0 HETATM 87 C UNK 0 -5.120 2.672 5.600 0.00 0.00 C+0 HETATM 88 H UNK 0 -8.858 5.281 6.378 0.00 0.00 H+0 HETATM 89 H UNK 0 -8.604 3.533 6.847 0.00 0.00 H+0 HETATM 90 H UNK 0 -10.202 4.316 6.991 0.00 0.00 H+0 HETATM 91 H UNK 0 -10.700 3.608 4.763 0.00 0.00 H+0 HETATM 92 H UNK 0 -9.038 3.447 3.049 0.00 0.00 H+0 HETATM 93 H UNK 0 -7.070 4.367 5.358 0.00 0.00 H+0 HETATM 94 H UNK 0 -6.711 3.690 2.474 0.00 0.00 H+0 HETATM 95 H UNK 0 -4.724 5.366 3.552 0.00 0.00 H+0 HETATM 96 H UNK 0 -2.663 6.184 2.373 0.00 0.00 H+0 HETATM 97 H UNK 0 -2.069 2.454 1.943 0.00 0.00 H+0 HETATM 98 H UNK 0 -0.224 4.203 1.640 0.00 0.00 H+0 HETATM 99 H UNK 0 -1.191 5.001 0.386 0.00 0.00 H+0 HETATM 100 H UNK 0 1.073 4.462 -0.015 0.00 0.00 H+0 HETATM 101 H UNK 0 1.536 1.975 0.564 0.00 0.00 H+0 HETATM 102 H UNK 0 2.784 2.766 -0.396 0.00 0.00 H+0 HETATM 103 H UNK 0 0.617 0.748 -1.081 0.00 0.00 H+0 HETATM 104 H UNK 0 3.127 -1.407 -1.069 0.00 0.00 H+0 HETATM 105 H UNK 0 1.446 -1.159 -1.638 0.00 0.00 H+0 HETATM 106 H UNK 0 1.904 -0.715 0.008 0.00 0.00 H+0 HETATM 107 H UNK 0 0.091 1.810 -3.020 0.00 0.00 H+0 HETATM 108 H UNK 0 0.137 0.929 -4.715 0.00 0.00 H+0 HETATM 109 H UNK 0 1.309 -1.285 -4.039 0.00 0.00 H+0 HETATM 110 H UNK 0 0.499 -1.095 -5.602 0.00 0.00 H+0 HETATM 111 H UNK 0 3.079 -2.051 -5.487 0.00 0.00 H+0 HETATM 112 H UNK 0 2.122 -3.173 -7.172 0.00 0.00 H+0 HETATM 113 H UNK 0 2.502 -2.391 -8.786 0.00 0.00 H+0 HETATM 114 H UNK 0 3.765 -2.494 -7.543 0.00 0.00 H+0 HETATM 115 H UNK 0 3.804 0.194 -4.508 0.00 0.00 H+0 HETATM 116 H UNK 0 5.443 -0.152 -4.265 0.00 0.00 H+0 HETATM 117 H UNK 0 5.652 -2.501 -5.101 0.00 0.00 H+0 HETATM 118 H UNK 0 7.064 -2.022 -6.081 0.00 0.00 H+0 HETATM 119 H UNK 0 8.273 -2.395 -4.199 0.00 0.00 H+0 HETATM 120 H UNK 0 8.124 -3.256 -2.028 0.00 0.00 H+0 HETATM 121 H UNK 0 6.424 -3.838 -1.620 0.00 0.00 H+0 HETATM 122 H UNK 0 7.247 -4.259 -3.217 0.00 0.00 H+0 HETATM 123 H UNK 0 8.808 -0.467 -3.140 0.00 0.00 H+0 HETATM 124 H UNK 0 7.041 -0.603 -1.792 0.00 0.00 H+0 HETATM 125 H UNK 0 8.799 0.526 -5.252 0.00 0.00 H+0 HETATM 126 H UNK 0 7.211 1.994 -3.138 0.00 0.00 H+0 HETATM 127 H UNK 0 8.888 2.214 -3.696 0.00 0.00 H+0 HETATM 128 H UNK 0 7.541 2.765 -4.759 0.00 0.00 H+0 HETATM 129 H UNK 0 3.113 1.113 -7.362 0.00 0.00 H+0 HETATM 130 H UNK 0 4.518 2.697 -6.622 0.00 0.00 H+0 HETATM 131 H UNK 0 3.029 3.406 -5.909 0.00 0.00 H+0 HETATM 132 H UNK 0 4.204 2.435 -4.890 0.00 0.00 H+0 HETATM 133 H UNK 0 1.051 3.752 -3.814 0.00 0.00 H+0 HETATM 134 H UNK 0 3.525 2.923 -2.652 0.00 0.00 H+0 HETATM 135 H UNK 0 3.082 4.577 -1.937 0.00 0.00 H+0 HETATM 136 H UNK 0 3.209 4.324 -3.673 0.00 0.00 H+0 HETATM 137 H UNK 0 -1.909 1.329 -0.107 0.00 0.00 H+0 HETATM 138 H UNK 0 -3.474 2.044 -2.420 0.00 0.00 H+0 HETATM 139 H UNK 0 -4.519 1.052 -1.278 0.00 0.00 H+0 HETATM 140 H UNK 0 -1.748 0.141 -2.204 0.00 0.00 H+0 HETATM 141 H UNK 0 -4.393 -1.088 -1.523 0.00 0.00 H+0 HETATM 142 H UNK 0 -1.637 -2.303 -2.496 0.00 0.00 H+0 HETATM 143 H UNK 0 -5.135 -4.449 -1.555 0.00 0.00 H+0 HETATM 144 H UNK 0 -4.755 -2.881 -0.690 0.00 0.00 H+0 HETATM 145 H UNK 0 -5.202 -2.847 -2.418 0.00 0.00 H+0 HETATM 146 H UNK 0 -3.213 -5.363 -3.161 0.00 0.00 H+0 HETATM 147 H UNK 0 -3.681 -7.346 -0.521 0.00 0.00 H+0 HETATM 148 H UNK 0 -2.901 -7.439 -2.101 0.00 0.00 H+0 HETATM 149 H UNK 0 -4.522 -6.653 -1.975 0.00 0.00 H+0 HETATM 150 H UNK 0 -1.076 -6.026 -2.901 0.00 0.00 H+0 HETATM 151 H UNK 0 0.027 -3.464 -3.732 0.00 0.00 H+0 HETATM 152 H UNK 0 -0.408 -4.865 -4.701 0.00 0.00 H+0 HETATM 153 H UNK 0 -1.686 -3.690 -4.418 0.00 0.00 H+0 HETATM 154 H UNK 0 -0.476 -3.614 -1.054 0.00 0.00 H+0 HETATM 155 H UNK 0 1.399 -5.647 -2.353 0.00 0.00 H+0 HETATM 156 H UNK 0 1.565 -3.818 -2.195 0.00 0.00 H+0 HETATM 157 H UNK 0 2.347 -5.864 -0.291 0.00 0.00 H+0 HETATM 158 H UNK 0 2.007 -3.458 0.800 0.00 0.00 H+0 HETATM 159 H UNK 0 0.113 -4.028 0.731 0.00 0.00 H+0 HETATM 160 H UNK 0 1.365 -5.668 2.342 0.00 0.00 H+0 HETATM 161 H UNK 0 -1.181 -7.010 1.300 0.00 0.00 H+0 HETATM 162 H UNK 0 0.663 -7.303 3.851 0.00 0.00 H+0 HETATM 163 H UNK 0 -1.817 -8.781 3.033 0.00 0.00 H+0 HETATM 164 H UNK 0 0.143 -8.889 5.492 0.00 0.00 H+0 HETATM 165 H UNK 0 -2.339 -10.409 4.714 0.00 0.00 H+0 HETATM 166 H UNK 0 -2.648 -11.726 7.850 0.00 0.00 H+0 HETATM 167 H UNK 0 -2.559 5.371 4.294 0.00 0.00 H+0 HETATM 168 H UNK 0 1.692 3.873 4.777 0.00 0.00 H+0 HETATM 169 H UNK 0 1.802 4.880 3.335 0.00 0.00 H+0 HETATM 170 H UNK 0 1.784 4.920 7.050 0.00 0.00 H+0 HETATM 171 H UNK 0 2.767 6.749 8.374 0.00 0.00 H+0 HETATM 172 H UNK 0 3.541 8.802 7.288 0.00 0.00 H+0 HETATM 173 H UNK 0 3.349 9.087 4.916 0.00 0.00 H+0 HETATM 174 H UNK 0 2.358 7.274 3.534 0.00 0.00 H+0 HETATM 175 H UNK 0 -2.382 3.308 5.614 0.00 0.00 H+0 HETATM 176 H UNK 0 -2.283 1.501 4.465 0.00 0.00 H+0 HETATM 177 H UNK 0 -3.157 5.124 6.288 0.00 0.00 H+0 HETATM 178 H UNK 0 -4.789 4.843 6.918 0.00 0.00 H+0 HETATM 179 H UNK 0 -4.508 5.912 5.441 0.00 0.00 H+0 HETATM 180 H UNK 0 -5.864 2.205 4.910 0.00 0.00 H+0 HETATM 181 H UNK 0 -4.434 1.808 5.858 0.00 0.00 H+0 HETATM 182 H UNK 0 -5.581 2.941 6.593 0.00 0.00 H+0 CONECT 1 2 88 89 90 CONECT 2 1 3 91 CONECT 3 2 4 92 CONECT 4 3 5 93 CONECT 5 4 6 94 CONECT 6 5 7 85 95 CONECT 7 6 8 CONECT 8 7 9 10 72 CONECT 9 8 96 CONECT 10 8 11 43 97 CONECT 11 10 12 98 99 CONECT 12 11 13 CONECT 13 12 14 42 100 CONECT 14 13 15 101 102 CONECT 15 14 16 18 103 CONECT 16 15 17 CONECT 17 16 104 105 106 CONECT 18 15 19 40 107 CONECT 19 18 20 CONECT 20 19 21 39 108 CONECT 21 20 22 109 110 CONECT 22 21 23 25 111 CONECT 23 22 24 CONECT 24 23 112 113 114 CONECT 25 22 26 37 115 CONECT 26 25 27 CONECT 27 26 28 36 116 CONECT 28 27 29 117 118 CONECT 29 28 30 32 119 CONECT 30 29 31 CONECT 31 30 120 121 122 CONECT 32 29 33 34 123 CONECT 33 32 124 CONECT 34 32 35 36 125 CONECT 35 34 126 127 128 CONECT 36 34 27 CONECT 37 25 38 39 129 CONECT 38 37 130 131 132 CONECT 39 37 20 CONECT 40 18 41 42 133 CONECT 41 40 134 135 136 CONECT 42 40 13 CONECT 43 10 44 45 CONECT 44 43 CONECT 45 43 46 137 CONECT 46 45 47 138 139 CONECT 47 46 48 140 CONECT 48 47 49 141 CONECT 49 48 50 142 CONECT 50 49 51 52 CONECT 51 50 143 144 145 CONECT 52 50 53 55 146 CONECT 53 52 54 CONECT 54 53 147 148 149 CONECT 55 52 56 57 150 CONECT 56 55 151 152 153 CONECT 57 55 58 71 154 CONECT 58 57 59 155 156 CONECT 59 58 60 61 157 CONECT 60 59 158 CONECT 61 59 62 71 159 CONECT 62 61 63 160 CONECT 63 62 64 161 CONECT 64 63 65 162 CONECT 65 64 66 163 CONECT 66 65 67 164 CONECT 67 66 68 165 CONECT 68 67 69 70 CONECT 69 68 CONECT 70 68 166 CONECT 71 61 57 CONECT 72 8 73 83 167 CONECT 73 72 74 CONECT 74 73 75 76 CONECT 75 74 CONECT 76 74 77 168 169 CONECT 77 76 78 82 CONECT 78 77 79 170 CONECT 79 78 80 171 CONECT 80 79 81 172 CONECT 81 80 82 173 CONECT 82 81 77 174 CONECT 83 72 84 85 175 CONECT 84 83 176 CONECT 85 83 86 87 6 CONECT 86 85 177 178 179 CONECT 87 85 180 181 182 CONECT 88 1 CONECT 89 1 CONECT 90 1 CONECT 91 2 CONECT 92 3 CONECT 93 4 CONECT 94 5 CONECT 95 6 CONECT 96 9 CONECT 97 10 CONECT 98 11 CONECT 99 11 CONECT 100 13 CONECT 101 14 CONECT 102 14 CONECT 103 15 CONECT 104 17 CONECT 105 17 CONECT 106 17 CONECT 107 18 CONECT 108 20 CONECT 109 21 CONECT 110 21 CONECT 111 22 CONECT 112 24 CONECT 113 24 CONECT 114 24 CONECT 115 25 CONECT 116 27 CONECT 117 28 CONECT 118 28 CONECT 119 29 CONECT 120 31 CONECT 121 31 CONECT 122 31 CONECT 123 32 CONECT 124 33 CONECT 125 34 CONECT 126 35 CONECT 127 35 CONECT 128 35 CONECT 129 37 CONECT 130 38 CONECT 131 38 CONECT 132 38 CONECT 133 40 CONECT 134 41 CONECT 135 41 CONECT 136 41 CONECT 137 45 CONECT 138 46 CONECT 139 46 CONECT 140 47 CONECT 141 48 CONECT 142 49 CONECT 143 51 CONECT 144 51 CONECT 145 51 CONECT 146 52 CONECT 147 54 CONECT 148 54 CONECT 149 54 CONECT 150 55 CONECT 151 56 CONECT 152 56 CONECT 153 56 CONECT 154 57 CONECT 155 58 CONECT 156 58 CONECT 157 59 CONECT 158 60 CONECT 159 61 CONECT 160 62 CONECT 161 63 CONECT 162 64 CONECT 163 65 CONECT 164 66 CONECT 165 67 CONECT 166 70 CONECT 167 72 CONECT 168 76 CONECT 169 76 CONECT 170 78 CONECT 171 79 CONECT 172 80 CONECT 173 81 CONECT 174 82 CONECT 175 83 CONECT 176 84 CONECT 177 86 CONECT 178 86 CONECT 179 86 CONECT 180 87 CONECT 181 87 CONECT 182 87 MASTER 0 0 0 0 0 0 0 0 182 0 374 0 END SMILES for NP0020977 (Ganefromycin α)[H]OC(=O)C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])[C@]1([H])O[C@@]([H])(C([H])([H])[C@@]1([H])O[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C(=C(/[H])\C(\[H])=C(/[H])C([H])([H])N([H])C(=O)[C@@]([H])(C([H])([H])O[C@]1([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[C@@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(OC([H])([H])[H])C3([H])[H])[C@]([H])(OC([H])([H])[H])C2([H])[H])[C@@]([H])(OC([H])([H])[H])C1([H])[H])[C@@]1(O[H])O[C@@]([H])(C(\[H])=C(/[H])\C(\[H])=C(\[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]1([H])OC(=O)C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])\C([H])([H])[H] INCHI for NP0020977 (Ganefromycin α)InChI=1S/C65H95NO21/c1-13-14-18-29-51-64(7,8)61(72)62(84-53(70)32-43-26-19-17-20-27-43)65(74,87-51)44(63(73)66-31-24-23-25-38(2)58(78-12)39(3)47-33-45(67)46(83-47)28-21-15-16-22-30-52(68)69)37-79-54-35-49(76-10)59(41(5)81-54)86-56-36-50(77-11)60(42(6)82-56)85-55-34-48(75-9)57(71)40(4)80-55/h13-30,39-42,44-51,54-62,67,71-72,74H,31-37H2,1-12H3,(H,66,73)(H,68,69)/b14-13-,16-15+,24-23+,28-21+,29-18+,30-22+,38-25+/t39-,40-,41-,42-,44+,45+,46-,47-,48-,49-,50+,51-,54+,55-,56+,57+,58-,59+,60-,61-,62+,65+/m0/s1 3D Structure for NP0020977 (Ganefromycin α) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C65H95NO21 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1226.4610 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1225.63966 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2E,4E,6E)-7-[(2S,3R,5S)-5-[(2S,3R,4E,6E)-8-[(2S)-2-[(2R,3R,4R,6S)-2,4-dihydroxy-5,5-dimethyl-6-[(1E,3Z)-penta-1,3-dien-1-yl]-3-[(2-phenylacetyl)oxy]oxan-2-yl]-3-{[(2R,4S,5R,6S)-5-{[(2R,4R,5S,6S)-5-{[(2S,4S,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}propanamido]-3-methoxy-4-methylocta-4,6-dien-2-yl]-3-hydroxyoxolan-2-yl]hepta-2,4,6-trienoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2E,4E,6E)-7-[(2S,3R,5S)-5-[(2S,3R,4E,6E)-8-[(2S)-2-[(2R,3R,4R,6S)-2,4-dihydroxy-5,5-dimethyl-6-[(1E,3Z)-penta-1,3-dien-1-yl]-3-[(2-phenylacetyl)oxy]oxan-2-yl]-3-{[(2R,4S,5R,6S)-5-{[(2R,4R,5S,6S)-5-{[(2S,4S,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}propanamido]-3-methoxy-4-methylocta-4,6-dien-2-yl]-3-hydroxyoxolan-2-yl]hepta-2,4,6-trienoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | COC(C(C)C1CC(O)C(O1)\C=C\C=C\C=C\C(O)=O)C(\C)=C\C=C\CNC(=O)[C@@H](CO[C@H]1C[C@H](OC)[C@H](O[C@@H]2C[C@@H](OC)[C@@H](O[C@H]3C[C@H](OC)[C@H](O)[C@H](C)O3)[C@H](C)O2)[C@H](C)O1)[C@@]1(O)O[C@@H](\C=C\C=C/C)C(C)(C)[C@@H](O)[C@H]1OC(=O)CC1=CC=CC=C1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C65H95NO21/c1-13-14-18-29-51-64(7,8)61(72)62(84-53(70)32-43-26-19-17-20-27-43)65(74,87-51)44(63(73)66-31-24-23-25-38(2)58(78-12)39(3)47-33-45(67)46(83-47)28-21-15-16-22-30-52(68)69)37-79-54-35-49(76-10)59(41(5)81-54)86-56-36-50(77-11)60(42(6)82-56)85-55-34-48(75-9)57(71)40(4)80-55/h13-30,39-42,44-51,54-62,67,71-72,74H,31-37H2,1-12H3,(H,66,73)(H,68,69)/b14-13-,16-15+,24-23+,28-21+,29-18+,30-22+,38-25+/t39?,40-,41-,42-,44+,45?,46?,47?,48-,49-,50+,51-,54+,55-,56+,57+,58?,59+,60-,61-,62+,65+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | UDVVGDCMWCVRCO-HQDNJGEPSA-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 | NPA011124 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 24708740 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 44584259 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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