Showing NP-Card for Balhimycin (NP0022776)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 07:56:54 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:39:56 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0022776 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Balhimycin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Balhimycin is found in Amycolatopsis and Amycolatopsis sp. T-8621022. Balhimycin was first documented in 1994 (PMID: 8175486). Based on a literature review very few articles have been published on 2-{[(4S)-4-amino-4,6-dimethyl-5-oxooxan-2-yl]oxy}-5,15-dichloro-18,20,23,26,32,35,37,42,44-nonahydroxy-19-{[1-hydroxy-4-methyl-2-(methylamino)pentylidene]amino}-22-[(C-hydroxycarbonimidoyl)methyl]-48-{[(4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2³,⁶.2¹⁴,¹⁷.1⁸,¹².1²⁹,³³.0¹⁰,²⁵.0³⁴,³⁹]Pentaconta-3,5,8,10,12(48),14,16,20,23,26,29(45),30,32,34(39),35,37,41,43,46,49-icosaene-40-carboxylic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0022776 (Balhimycin)
Mrv1652307042108113D
174183 0 0 0 0 999 V2000
9.6414 -5.1721 -3.1771 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5757 -4.2629 -2.8559 N 0 0 2 0 0 0 0 0 0 0 0 0
9.1106 -3.1571 -2.0009 C 0 0 2 0 0 0 0 0 0 0 0 0
9.5739 -3.8607 -0.7633 C 0 0 2 0 0 0 0 0 0 0 0 0
10.1942 -2.9993 0.2933 C 0 0 2 0 0 0 0 0 0 0 0 0
11.4212 -2.2725 -0.2109 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7191 -3.9763 1.3802 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0095 -2.2018 -1.8099 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8671 -2.5051 -2.3051 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0898 -0.9915 -1.1415 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9662 -0.0689 -0.9784 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5977 -0.0602 0.4364 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3777 0.6722 1.1745 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5700 -0.6915 1.1333 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1682 -0.8063 0.8955 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8315 -2.1131 0.1646 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2449 -3.3034 0.9473 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9894 -4.5776 0.3774 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7978 -3.2498 2.0688 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3717 -0.8299 2.1397 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9622 -1.0403 3.2300 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9221 -0.6221 2.1926 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2602 0.1674 1.2788 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0226 -0.4625 0.7423 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4488 0.4330 -0.1803 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6984 -1.5724 0.8958 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7806 -2.0839 1.6865 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8515 -1.1963 2.2122 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2890 -0.2635 2.9578 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2328 -1.1902 2.0684 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3906 -0.9788 1.3239 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0960 -2.2260 0.9731 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1082 -2.4114 1.8838 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0741 -3.2474 0.0600 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3211 -3.6408 -1.2647 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4972 -2.7351 -2.3651 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5677 -1.5281 -2.3361 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6004 -3.3028 -3.6535 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6527 -4.9362 -1.7029 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3516 -5.6150 -2.6783 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8868 -6.7753 -3.2483 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5876 -7.4588 -4.2282 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7062 -7.2829 -2.8530 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9771 -6.6122 -1.8638 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7493 -7.1442 -1.4852 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4366 -5.4308 -1.2669 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6000 -4.8977 -0.1522 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0565 -3.6299 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3663 -3.3937 1.1968 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2015 -4.4041 2.1792 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7354 -5.6646 2.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4242 -5.8944 0.8473 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9424 -7.1854 0.7430 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6178 0.1224 0.3189 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8517 0.4746 0.2526 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9683 0.6411 -0.2457 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.8235 1.8497 0.0459 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.0818 1.5394 0.8286 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.8692 2.8192 1.0042 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7139 0.9560 2.1021 N 0 0 2 0 0 0 0 0 0 0 0 0
-10.8389 0.5418 -0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0168 0.6408 -0.1784 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9410 -0.5028 -0.5814 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.5918 -1.8442 -0.4048 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8023 -0.4564 0.2246 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6393 1.3309 0.4757 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2205 1.7747 1.7026 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2084 2.7821 1.8288 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6190 3.3408 0.7226 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0272 2.9430 -0.4720 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5543 3.5757 -2.1253 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.0473 1.9246 -0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5528 4.2918 1.0790 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2599 3.5649 1.1324 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1033 2.2667 1.5416 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1751 1.7034 1.4734 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2885 2.4178 1.0561 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0791 3.7216 0.6586 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8158 4.2995 0.6928 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6704 5.6428 0.2722 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8047 6.7032 1.1924 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0365 7.3184 0.8639 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9376 7.9452 -0.3747 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3619 8.3651 -0.7567 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3234 8.9995 -1.9926 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0479 9.1442 -0.2119 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8819 10.2794 -0.0996 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1990 9.0730 1.0175 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8791 9.3920 2.1740 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3363 7.6674 1.1715 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2717 7.4022 0.2033 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1222 4.6464 0.1351 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3105 3.9298 -0.2967 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2570 3.2198 -1.4412 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3673 2.4174 -1.8839 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5069 2.3783 -1.1243 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5623 3.1246 0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4353 3.9153 0.4414 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8513 4.8312 1.9517 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7.5409 1.3046 -1.4641 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7453 1.3073 -0.8267 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6861 -5.9993 -2.4285 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5045 -5.6752 -4.1596 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5919 -4.5871 -3.1921 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9068 -4.7733 -2.2032 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9769 -2.7438 -2.5645 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3020 -4.6791 -0.9954 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7006 -4.3912 -0.3037 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4277 -2.3556 0.7332 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7275 -2.7251 -1.1990 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2185 -1.1971 -0.3287 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2742 -2.4364 0.4984 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2209 -4.8260 0.9049 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3938 -3.3912 2.0683 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8410 -4.2821 1.9846 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9795 -0.6569 -0.7265 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1751 -0.4284 -1.6451 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8964 -1.1980 2.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8554 0.0293 0.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3477 -2.1522 -0.8283 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7277 -2.1336 0.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3632 -5.2715 0.8253 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4459 -4.8194 -0.5188 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4037 -1.1131 2.9708 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8690 0.0853 0.2298 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4259 -2.4071 0.1805 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1339 -2.3387 2.6069 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6097 -1.5165 3.1222 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1765 -0.4725 2.1570 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7511 -4.1815 0.6510 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4533 -4.0302 -1.2286 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8403 -3.3388 -4.3027 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3417 -5.2585 -3.0251 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3563 -7.1594 -5.1899 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2596 -8.1977 -3.2501 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0894 -6.7608 -0.8913 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1579 -2.8020 -0.7367 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6451 -4.2075 3.1148 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5954 -6.4290 2.7682 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8064 -7.8754 1.4501 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4063 -0.4248 -0.6221 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0582 0.3976 -1.3554 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1455 2.2889 -0.9183 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2952 2.6470 0.5979 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3463 3.7243 0.6968 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8760 2.7686 0.5330 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0850 2.9305 2.1085 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9514 -0.0440 2.2057 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2124 1.5400 2.8439 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7212 -0.2910 -1.6495 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2060 -1.9415 0.5096 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8385 -2.6762 -0.3690 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2991 -2.0203 -1.2492 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5384 1.5537 2.7463 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0844 2.9923 2.9166 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2061 1.8208 -1.7281 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9012 1.7222 2.1708 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3737 2.0522 1.2627 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9531 6.2548 2.1976 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6166 7.2631 -1.1730 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9565 7.4415 -0.8974 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8331 8.9532 0.0403 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7135 8.4527 -2.5531 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4165 9.2558 -1.1326 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3656 11.1128 -0.2353 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6945 9.7448 0.9222 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7996 8.7183 2.8781 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8740 7.5508 2.1573 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5106 8.2454 -0.2542 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4610 3.1473 -2.2376 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0324 1.9740 -2.8620 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3714 3.3028 0.7754 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8377 1.2616 -2.5231 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4286 1.9057 -1.2081 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
3 8 1 0 0 0 0
8 9 2 0 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 2 0 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
15 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 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 2 0 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
35 39 1 0 0 0 0
39 40 2 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
41 43 2 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
44 46 2 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
51 52 2 0 0 0 0
52 53 1 0 0 0 0
31 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
58 60 1 1 0 0 0
58 61 1 0 0 0 0
61 62 2 0 0 0 0
61 63 1 0 0 0 0
63 64 1 0 0 0 0
63 65 1 0 0 0 0
54 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
69 70 1 0 0 0 0
70 71 1 0 0 0 0
70 72 2 0 0 0 0
69 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 2 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 1 0 0 0 0
80 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 1 0 0 0 0
83 86 1 0 0 0 0
86 87 1 0 0 0 0
86 88 1 0 0 0 0
88 89 1 0 0 0 0
88 90 1 0 0 0 0
90 91 1 0 0 0 0
78 92 1 0 0 0 0
92 93 1 0 0 0 0
93 94 2 0 0 0 0
94 95 1 0 0 0 0
95 96 2 0 0 0 0
96 97 1 0 0 0 0
97 98 2 0 0 0 0
98 99 1 0 0 0 0
96100 1 0 0 0 0
100101 1 0 0 0 0
100 11 1 0 0 0 0
76 23 1 0 0 0 0
90 81 1 0 0 0 0
98 93 1 0 0 0 0
49 27 1 0 0 0 0
65 56 1 0 0 0 0
72 66 1 0 0 0 0
79 74 2 0 0 0 0
46 39 1 0 0 0 0
52 47 1 0 0 0 0
1102 1 0 0 0 0
1103 1 0 0 0 0
1104 1 0 0 0 0
2105 1 0 0 0 0
3106 1 6 0 0 0
4107 1 0 0 0 0
4108 1 0 0 0 0
5109 1 1 0 0 0
6110 1 0 0 0 0
6111 1 0 0 0 0
6112 1 0 0 0 0
7113 1 0 0 0 0
7114 1 0 0 0 0
7115 1 0 0 0 0
10116 1 0 0 0 0
11117 1 6 0 0 0
14118 1 0 0 0 0
15119 1 6 0 0 0
16120 1 0 0 0 0
16121 1 0 0 0 0
18122 1 0 0 0 0
18123 1 0 0 0 0
22124 1 0 0 0 0
23125 1 6 0 0 0
26126 1 0 0 0 0
27127 1 1 0 0 0
30128 1 0 0 0 0
31129 1 1 0 0 0
34130 1 0 0 0 0
35131 1 1 0 0 0
38132 1 0 0 0 0
40133 1 0 0 0 0
42134 1 0 0 0 0
43135 1 0 0 0 0
45136 1 0 0 0 0
48137 1 0 0 0 0
50138 1 0 0 0 0
51139 1 0 0 0 0
53140 1 0 0 0 0
54141 1 6 0 0 0
56142 1 6 0 0 0
57143 1 0 0 0 0
57144 1 0 0 0 0
59145 1 0 0 0 0
59146 1 0 0 0 0
59147 1 0 0 0 0
60148 1 0 0 0 0
60149 1 0 0 0 0
63150 1 6 0 0 0
64151 1 0 0 0 0
64152 1 0 0 0 0
64153 1 0 0 0 0
67154 1 0 0 0 0
68155 1 0 0 0 0
72156 1 0 0 0 0
75157 1 0 0 0 0
77158 1 0 0 0 0
81159 1 1 0 0 0
83160 1 6 0 0 0
84161 1 0 0 0 0
84162 1 0 0 0 0
85163 1 0 0 0 0
86164 1 6 0 0 0
87165 1 0 0 0 0
88166 1 6 0 0 0
89167 1 0 0 0 0
90168 1 1 0 0 0
91169 1 0 0 0 0
94170 1 0 0 0 0
95171 1 0 0 0 0
97172 1 0 0 0 0
100173 1 6 0 0 0
101174 1 0 0 0 0
M END
3D MOL for NP0022776 (Balhimycin)
RDKit 3D
174183 0 0 0 0 0 0 0 0999 V2000
9.6414 -5.1721 -3.1771 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5757 -4.2629 -2.8559 N 0 0 0 0 0 0 0 0 0 0 0 0
9.1106 -3.1571 -2.0009 C 0 0 2 0 0 0 0 0 0 0 0 0
9.5739 -3.8607 -0.7633 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1942 -2.9993 0.2933 C 0 0 2 0 0 0 0 0 0 0 0 0
11.4212 -2.2725 -0.2109 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7191 -3.9763 1.3802 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0095 -2.2018 -1.8099 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8671 -2.5051 -2.3051 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0898 -0.9915 -1.1415 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9662 -0.0689 -0.9784 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5977 -0.0602 0.4364 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3777 0.6722 1.1745 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5700 -0.6915 1.1333 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1682 -0.8063 0.8955 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8315 -2.1131 0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2449 -3.3034 0.9473 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9894 -4.5776 0.3774 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7978 -3.2498 2.0688 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3717 -0.8299 2.1397 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9622 -1.0403 3.2300 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9221 -0.6221 2.1926 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2602 0.1674 1.2788 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0226 -0.4625 0.7423 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4488 0.4330 -0.1803 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6984 -1.5724 0.8958 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7806 -2.0839 1.6865 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8515 -1.1963 2.2122 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2890 -0.2635 2.9578 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2328 -1.1902 2.0684 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3906 -0.9788 1.3239 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0960 -2.2260 0.9731 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1082 -2.4114 1.8838 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0741 -3.2474 0.0600 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3211 -3.6408 -1.2647 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4972 -2.7351 -2.3651 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5677 -1.5281 -2.3361 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6004 -3.3028 -3.6535 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6527 -4.9362 -1.7029 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3516 -5.6150 -2.6783 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8868 -6.7753 -3.2483 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5876 -7.4588 -4.2282 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7062 -7.2829 -2.8530 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9771 -6.6122 -1.8638 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7493 -7.1442 -1.4852 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4366 -5.4308 -1.2669 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6000 -4.8977 -0.1522 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0565 -3.6299 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3663 -3.3937 1.1968 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2015 -4.4041 2.1792 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7354 -5.6646 2.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4242 -5.8944 0.8473 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9424 -7.1854 0.7430 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6178 0.1224 0.3189 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8517 0.4746 0.2526 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9683 0.6411 -0.2457 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.8235 1.8497 0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0818 1.5394 0.8286 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.8692 2.8192 1.0042 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7139 0.9560 2.1021 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.8389 0.5418 -0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0168 0.6408 -0.1784 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9410 -0.5028 -0.5814 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.5918 -1.8442 -0.4048 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8023 -0.4564 0.2246 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6393 1.3309 0.4757 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2205 1.7747 1.7026 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2084 2.7821 1.8288 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6190 3.3408 0.7226 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0272 2.9430 -0.4720 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5543 3.5757 -2.1253 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.0473 1.9246 -0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5528 4.2918 1.0790 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2599 3.5649 1.1324 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1033 2.2667 1.5416 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1751 1.7034 1.4734 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2885 2.4178 1.0561 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0791 3.7216 0.6586 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8158 4.2995 0.6928 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6704 5.6428 0.2722 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8047 6.7032 1.1924 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0365 7.3184 0.8639 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9376 7.9452 -0.3747 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3619 8.3651 -0.7567 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3234 8.9995 -1.9926 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0479 9.1442 -0.2119 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8819 10.2794 -0.0996 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1990 9.0730 1.0175 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8791 9.3920 2.1740 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3363 7.6674 1.1715 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2717 7.4022 0.2033 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1222 4.6464 0.1351 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3105 3.9298 -0.2967 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2570 3.2198 -1.4412 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3673 2.4174 -1.8839 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5069 2.3783 -1.1243 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5623 3.1246 0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4353 3.9153 0.4414 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8513 4.8312 1.9517 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7.5409 1.3046 -1.4641 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7453 1.3073 -0.8267 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6861 -5.9993 -2.4285 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5045 -5.6752 -4.1596 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5919 -4.5871 -3.1921 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9068 -4.7733 -2.2032 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9769 -2.7438 -2.5645 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3020 -4.6791 -0.9954 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7006 -4.3912 -0.3037 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4277 -2.3556 0.7332 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7275 -2.7251 -1.1990 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2185 -1.1971 -0.3287 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2742 -2.4364 0.4984 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2209 -4.8260 0.9049 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3938 -3.3912 2.0683 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8410 -4.2821 1.9846 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9795 -0.6569 -0.7265 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1751 -0.4284 -1.6451 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8964 -1.1980 2.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8554 0.0293 0.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3477 -2.1522 -0.8283 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7277 -2.1336 0.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3632 -5.2715 0.8253 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4459 -4.8194 -0.5188 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4037 -1.1131 2.9708 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8690 0.0853 0.2298 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4259 -2.4071 0.1805 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1339 -2.3387 2.6069 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6097 -1.5165 3.1222 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1765 -0.4725 2.1570 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7511 -4.1815 0.6510 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4533 -4.0302 -1.2286 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8403 -3.3388 -4.3027 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3417 -5.2585 -3.0251 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3563 -7.1594 -5.1899 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2596 -8.1977 -3.2501 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0894 -6.7608 -0.8913 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1579 -2.8020 -0.7367 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6451 -4.2075 3.1148 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5954 -6.4290 2.7682 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8064 -7.8754 1.4501 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4063 -0.4248 -0.6221 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0582 0.3976 -1.3554 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1455 2.2889 -0.9183 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2952 2.6470 0.5979 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3463 3.7243 0.6968 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8760 2.7686 0.5330 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0850 2.9305 2.1085 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9514 -0.0440 2.2057 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2124 1.5400 2.8439 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7212 -0.2910 -1.6495 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2060 -1.9415 0.5096 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8385 -2.6762 -0.3690 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2991 -2.0203 -1.2492 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5384 1.5537 2.7463 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0844 2.9923 2.9166 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2061 1.8208 -1.7281 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9012 1.7222 2.1708 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3737 2.0522 1.2627 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9531 6.2548 2.1976 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6166 7.2631 -1.1730 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9565 7.4415 -0.8974 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8331 8.9532 0.0403 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7135 8.4527 -2.5531 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4165 9.2558 -1.1326 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3656 11.1128 -0.2353 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6945 9.7448 0.9222 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7996 8.7183 2.8781 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8740 7.5508 2.1573 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5106 8.2454 -0.2542 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4610 3.1473 -2.2376 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0324 1.9740 -2.8620 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3714 3.3028 0.7754 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8377 1.2616 -2.5231 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4286 1.9057 -1.2081 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
5 7 1 0
3 8 1 0
8 9 2 0
8 10 1 0
10 11 1 0
11 12 1 0
12 13 2 0
12 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
17 19 2 0
15 20 1 0
20 21 2 0
20 22 1 0
22 23 1 0
23 24 1 0
24 25 2 0
24 26 1 0
26 27 1 0
27 28 1 0
28 29 2 0
28 30 1 0
30 31 1 0
31 32 1 0
32 33 2 0
32 34 1 0
34 35 1 0
35 36 1 0
36 37 2 0
36 38 1 0
35 39 1 0
39 40 2 0
40 41 1 0
41 42 1 0
41 43 2 0
43 44 1 0
44 45 1 0
44 46 2 0
46 47 1 0
47 48 2 0
48 49 1 0
49 50 2 0
50 51 1 0
51 52 2 0
52 53 1 0
31 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
58 60 1 1
58 61 1 0
61 62 2 0
61 63 1 0
63 64 1 0
63 65 1 0
54 66 1 0
66 67 2 0
67 68 1 0
68 69 2 0
69 70 1 0
70 71 1 0
70 72 2 0
69 73 1 0
73 74 1 0
74 75 1 0
75 76 2 0
76 77 1 0
77 78 2 0
78 79 1 0
79 80 1 0
80 81 1 0
81 82 1 0
82 83 1 0
83 84 1 0
84 85 1 0
83 86 1 0
86 87 1 0
86 88 1 0
88 89 1 0
88 90 1 0
90 91 1 0
78 92 1 0
92 93 1 0
93 94 2 0
94 95 1 0
95 96 2 0
96 97 1 0
97 98 2 0
98 99 1 0
96100 1 0
100101 1 0
100 11 1 0
76 23 1 0
90 81 1 0
98 93 1 0
49 27 1 0
65 56 1 0
72 66 1 0
79 74 2 0
46 39 1 0
52 47 1 0
1102 1 0
1103 1 0
1104 1 0
2105 1 0
3106 1 6
4107 1 0
4108 1 0
5109 1 1
6110 1 0
6111 1 0
6112 1 0
7113 1 0
7114 1 0
7115 1 0
10116 1 0
11117 1 6
14118 1 0
15119 1 6
16120 1 0
16121 1 0
18122 1 0
18123 1 0
22124 1 0
23125 1 6
26126 1 0
27127 1 1
30128 1 0
31129 1 1
34130 1 0
35131 1 1
38132 1 0
40133 1 0
42134 1 0
43135 1 0
45136 1 0
48137 1 0
50138 1 0
51139 1 0
53140 1 0
54141 1 6
56142 1 6
57143 1 0
57144 1 0
59145 1 0
59146 1 0
59147 1 0
60148 1 0
60149 1 0
63150 1 6
64151 1 0
64152 1 0
64153 1 0
67154 1 0
68155 1 0
72156 1 0
75157 1 0
77158 1 0
81159 1 1
83160 1 6
84161 1 0
84162 1 0
85163 1 0
86164 1 6
87165 1 0
88166 1 6
89167 1 0
90168 1 1
91169 1 0
94170 1 0
95171 1 0
97172 1 0
100173 1 6
101174 1 0
M END
3D SDF for NP0022776 (Balhimycin)
Mrv1652307042108113D
174183 0 0 0 0 999 V2000
9.6414 -5.1721 -3.1771 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5757 -4.2629 -2.8559 N 0 0 2 0 0 0 0 0 0 0 0 0
9.1106 -3.1571 -2.0009 C 0 0 2 0 0 0 0 0 0 0 0 0
9.5739 -3.8607 -0.7633 C 0 0 2 0 0 0 0 0 0 0 0 0
10.1942 -2.9993 0.2933 C 0 0 2 0 0 0 0 0 0 0 0 0
11.4212 -2.2725 -0.2109 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7191 -3.9763 1.3802 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0095 -2.2018 -1.8099 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8671 -2.5051 -2.3051 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0898 -0.9915 -1.1415 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9662 -0.0689 -0.9784 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5977 -0.0602 0.4364 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3777 0.6722 1.1745 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5700 -0.6915 1.1333 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1682 -0.8063 0.8955 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8315 -2.1131 0.1646 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2449 -3.3034 0.9473 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9894 -4.5776 0.3774 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7978 -3.2498 2.0688 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3717 -0.8299 2.1397 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9622 -1.0403 3.2300 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9221 -0.6221 2.1926 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2602 0.1674 1.2788 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0226 -0.4625 0.7423 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4488 0.4330 -0.1803 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6984 -1.5724 0.8958 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7806 -2.0839 1.6865 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8515 -1.1963 2.2122 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2890 -0.2635 2.9578 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2328 -1.1902 2.0684 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3906 -0.9788 1.3239 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0960 -2.2260 0.9731 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1082 -2.4114 1.8838 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0741 -3.2474 0.0600 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3211 -3.6408 -1.2647 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4972 -2.7351 -2.3651 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5677 -1.5281 -2.3361 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6004 -3.3028 -3.6535 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6527 -4.9362 -1.7029 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3516 -5.6150 -2.6783 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8868 -6.7753 -3.2483 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5876 -7.4588 -4.2282 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7062 -7.2829 -2.8530 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9771 -6.6122 -1.8638 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7493 -7.1442 -1.4852 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4366 -5.4308 -1.2669 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6000 -4.8977 -0.1522 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0565 -3.6299 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3663 -3.3937 1.1968 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2015 -4.4041 2.1792 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7354 -5.6646 2.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4242 -5.8944 0.8473 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9424 -7.1854 0.7430 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6178 0.1224 0.3189 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8517 0.4746 0.2526 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9683 0.6411 -0.2457 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.8235 1.8497 0.0459 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.0818 1.5394 0.8286 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.8692 2.8192 1.0042 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7139 0.9560 2.1021 N 0 0 2 0 0 0 0 0 0 0 0 0
-10.8389 0.5418 -0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0168 0.6408 -0.1784 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9410 -0.5028 -0.5814 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.5918 -1.8442 -0.4048 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8023 -0.4564 0.2246 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6393 1.3309 0.4757 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2205 1.7747 1.7026 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2084 2.7821 1.8288 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6190 3.3408 0.7226 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0272 2.9430 -0.4720 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5543 3.5757 -2.1253 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.0473 1.9246 -0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5528 4.2918 1.0790 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2599 3.5649 1.1324 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1033 2.2667 1.5416 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1751 1.7034 1.4734 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2885 2.4178 1.0561 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0791 3.7216 0.6586 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8158 4.2995 0.6928 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6704 5.6428 0.2722 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8047 6.7032 1.1924 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0365 7.3184 0.8639 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9376 7.9452 -0.3747 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3619 8.3651 -0.7567 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3234 8.9995 -1.9926 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0479 9.1442 -0.2119 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8819 10.2794 -0.0996 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1990 9.0730 1.0175 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8791 9.3920 2.1740 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3363 7.6674 1.1715 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2717 7.4022 0.2033 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1222 4.6464 0.1351 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3105 3.9298 -0.2967 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2570 3.2198 -1.4412 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3673 2.4174 -1.8839 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5069 2.3783 -1.1243 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5623 3.1246 0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4353 3.9153 0.4414 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8513 4.8312 1.9517 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7.5409 1.3046 -1.4641 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7453 1.3073 -0.8267 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6861 -5.9993 -2.4285 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5045 -5.6752 -4.1596 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5919 -4.5871 -3.1921 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9068 -4.7733 -2.2032 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9769 -2.7438 -2.5645 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3020 -4.6791 -0.9954 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7006 -4.3912 -0.3037 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4277 -2.3556 0.7332 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7275 -2.7251 -1.1990 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2185 -1.1971 -0.3287 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2742 -2.4364 0.4984 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2209 -4.8260 0.9049 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3938 -3.3912 2.0683 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8410 -4.2821 1.9846 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9795 -0.6569 -0.7265 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1751 -0.4284 -1.6451 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8964 -1.1980 2.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8554 0.0293 0.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3477 -2.1522 -0.8283 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7277 -2.1336 0.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3632 -5.2715 0.8253 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4459 -4.8194 -0.5188 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4037 -1.1131 2.9708 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8690 0.0853 0.2298 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4259 -2.4071 0.1805 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1339 -2.3387 2.6069 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6097 -1.5165 3.1222 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1765 -0.4725 2.1570 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7511 -4.1815 0.6510 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4533 -4.0302 -1.2286 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8403 -3.3388 -4.3027 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3417 -5.2585 -3.0251 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3563 -7.1594 -5.1899 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2596 -8.1977 -3.2501 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0894 -6.7608 -0.8913 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1579 -2.8020 -0.7367 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6451 -4.2075 3.1148 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5954 -6.4290 2.7682 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8064 -7.8754 1.4501 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4063 -0.4248 -0.6221 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0582 0.3976 -1.3554 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1455 2.2889 -0.9183 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2952 2.6470 0.5979 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3463 3.7243 0.6968 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8760 2.7686 0.5330 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0850 2.9305 2.1085 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9514 -0.0440 2.2057 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2124 1.5400 2.8439 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7212 -0.2910 -1.6495 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2060 -1.9415 0.5096 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8385 -2.6762 -0.3690 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2991 -2.0203 -1.2492 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5384 1.5537 2.7463 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0844 2.9923 2.9166 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2061 1.8208 -1.7281 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9012 1.7222 2.1708 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3737 2.0522 1.2627 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9531 6.2548 2.1976 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6166 7.2631 -1.1730 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9565 7.4415 -0.8974 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8331 8.9532 0.0403 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7135 8.4527 -2.5531 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4165 9.2558 -1.1326 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3656 11.1128 -0.2353 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6945 9.7448 0.9222 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7996 8.7183 2.8781 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8740 7.5508 2.1573 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5106 8.2454 -0.2542 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4610 3.1473 -2.2376 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0324 1.9740 -2.8620 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3714 3.3028 0.7754 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8377 1.2616 -2.5231 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4286 1.9057 -1.2081 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
3 8 1 0 0 0 0
8 9 2 0 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 2 0 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
15 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 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 2 0 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
35 39 1 0 0 0 0
39 40 2 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
41 43 2 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
44 46 2 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
51 52 2 0 0 0 0
52 53 1 0 0 0 0
31 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
58 60 1 1 0 0 0
58 61 1 0 0 0 0
61 62 2 0 0 0 0
61 63 1 0 0 0 0
63 64 1 0 0 0 0
63 65 1 0 0 0 0
54 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
69 70 1 0 0 0 0
70 71 1 0 0 0 0
70 72 2 0 0 0 0
69 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 2 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 1 0 0 0 0
80 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 1 0 0 0 0
83 86 1 0 0 0 0
86 87 1 0 0 0 0
86 88 1 0 0 0 0
88 89 1 0 0 0 0
88 90 1 0 0 0 0
90 91 1 0 0 0 0
78 92 1 0 0 0 0
92 93 1 0 0 0 0
93 94 2 0 0 0 0
94 95 1 0 0 0 0
95 96 2 0 0 0 0
96 97 1 0 0 0 0
97 98 2 0 0 0 0
98 99 1 0 0 0 0
96100 1 0 0 0 0
100101 1 0 0 0 0
100 11 1 0 0 0 0
76 23 1 0 0 0 0
90 81 1 0 0 0 0
98 93 1 0 0 0 0
49 27 1 0 0 0 0
65 56 1 0 0 0 0
72 66 1 0 0 0 0
79 74 2 0 0 0 0
46 39 1 0 0 0 0
52 47 1 0 0 0 0
1102 1 0 0 0 0
1103 1 0 0 0 0
1104 1 0 0 0 0
2105 1 0 0 0 0
3106 1 6 0 0 0
4107 1 0 0 0 0
4108 1 0 0 0 0
5109 1 1 0 0 0
6110 1 0 0 0 0
6111 1 0 0 0 0
6112 1 0 0 0 0
7113 1 0 0 0 0
7114 1 0 0 0 0
7115 1 0 0 0 0
10116 1 0 0 0 0
11117 1 6 0 0 0
14118 1 0 0 0 0
15119 1 6 0 0 0
16120 1 0 0 0 0
16121 1 0 0 0 0
18122 1 0 0 0 0
18123 1 0 0 0 0
22124 1 0 0 0 0
23125 1 6 0 0 0
26126 1 0 0 0 0
27127 1 1 0 0 0
30128 1 0 0 0 0
31129 1 1 0 0 0
34130 1 0 0 0 0
35131 1 1 0 0 0
38132 1 0 0 0 0
40133 1 0 0 0 0
42134 1 0 0 0 0
43135 1 0 0 0 0
45136 1 0 0 0 0
48137 1 0 0 0 0
50138 1 0 0 0 0
51139 1 0 0 0 0
53140 1 0 0 0 0
54141 1 6 0 0 0
56142 1 6 0 0 0
57143 1 0 0 0 0
57144 1 0 0 0 0
59145 1 0 0 0 0
59146 1 0 0 0 0
59147 1 0 0 0 0
60148 1 0 0 0 0
60149 1 0 0 0 0
63150 1 6 0 0 0
64151 1 0 0 0 0
64152 1 0 0 0 0
64153 1 0 0 0 0
67154 1 0 0 0 0
68155 1 0 0 0 0
72156 1 0 0 0 0
75157 1 0 0 0 0
77158 1 0 0 0 0
81159 1 1 0 0 0
83160 1 6 0 0 0
84161 1 0 0 0 0
84162 1 0 0 0 0
85163 1 0 0 0 0
86164 1 6 0 0 0
87165 1 0 0 0 0
88166 1 6 0 0 0
89167 1 0 0 0 0
90168 1 1 0 0 0
91169 1 0 0 0 0
94170 1 0 0 0 0
95171 1 0 0 0 0
97172 1 0 0 0 0
100173 1 6 0 0 0
101174 1 0 0 0 0
M END
> <DATABASE_ID>
NP0022776
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@]1([H])N([H])C(=O)[C@@]2([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]3([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])C4=C([H])C([H])=C(OC5=C([H])C3=C([H])C(OC3=C([H])C([H])=C(C([H])=C3Cl)[C@]2([H])O[C@@]2([H])O[C@]([H])(C(=O)[C@](N([H])[H])(C([H])([H])[H])C2([H])[H])C([H])([H])[H])=C5O[C@@]2([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C(Cl)=C4[H])C([H])([H])C(=O)N([H])[H])C2=C([H])C([H])=C(O[H])C(=C2[H])C2=C(O[H])C([H])=C(O[H])C([H])=C12
> <INCHI_IDENTIFIER>
InChI=1S/C66H73Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(56(40)101-65-54(86)53(85)52(84)42(22-78)99-65)98-39-11-8-27(15-33(39)68)55(100-44-21-66(4,70)57(87)24(3)96-44)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-55,65,71,78-81,83-86H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/t24-,34+,35-,42+,44+,46+,47+,48+,49+,50-,51+,52-,53-,54+,55-,65+,66-/m0/s1
> <INCHI_KEY>
WKNFBFHAYANQHF-HPBAPGONSA-N
> <FORMULA>
C66H73Cl2N9O24
> <MOLECULAR_WEIGHT>
1447.25
> <EXACT_MASS>
1445.4145497
> <JCHEM_ACCEPTOR_COUNT>
24
> <JCHEM_ATOM_COUNT>
174
> <JCHEM_AVERAGE_POLARIZABILITY>
144.05959772620548
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
18
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,18R,19R,22S,25R,28R)-2-{[(2S,4S,6S)-4-amino-4,6-dimethyl-5-oxooxan-2-yl]oxy}-22-(carbamoylmethyl)-47,49-dichloro-18,32,35,37-tetrahydroxy-19-[(2R)-4-methyl-2-(methylamino)pentanamido]-20,23,26,42,44-pentaoxo-48-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2^{3,6}.2^{14,17}.1^{8,12}.1^{29,33}.0^{10,25}.0^{34,39}]pentaconta-3,5,8(48),9,11,14,16,29,31,33(45),34,36,38,46,49-pentadecaene-40-carboxylic acid
> <ALOGPS_LOGP>
1.53
> <JCHEM_LOGP>
-3.30286326569927
> <ALOGPS_LOGS>
-3.84
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
7.9337998869188615
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.987617858212263
> <JCHEM_PKA_STRONGEST_BASIC>
8.900981611926845
> <JCHEM_POLAR_SURFACE_AREA>
527.3300000000002
> <JCHEM_REFRACTIVITY>
345.9168999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.09e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,18R,19R,22S,25R,28R)-2-{[(2S,4S,6S)-4-amino-4,6-dimethyl-5-oxooxan-2-yl]oxy}-22-(carbamoylmethyl)-47,49-dichloro-18,32,35,37-tetrahydroxy-19-[(2R)-4-methyl-2-(methylamino)pentanamido]-20,23,26,42,44-pentaoxo-48-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2^{3,6}.2^{14,17}.1^{8,12}.1^{29,33}.0^{10,25}.0^{34,39}]pentaconta-3,5,8(48),9,11,14,16,29,31,33(45),34,36,38,46,49-pentadecaene-40-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0022776 (Balhimycin)
RDKit 3D
174183 0 0 0 0 0 0 0 0999 V2000
9.6414 -5.1721 -3.1771 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5757 -4.2629 -2.8559 N 0 0 0 0 0 0 0 0 0 0 0 0
9.1106 -3.1571 -2.0009 C 0 0 2 0 0 0 0 0 0 0 0 0
9.5739 -3.8607 -0.7633 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1942 -2.9993 0.2933 C 0 0 2 0 0 0 0 0 0 0 0 0
11.4212 -2.2725 -0.2109 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7191 -3.9763 1.3802 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0095 -2.2018 -1.8099 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8671 -2.5051 -2.3051 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0898 -0.9915 -1.1415 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9662 -0.0689 -0.9784 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5977 -0.0602 0.4364 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3777 0.6722 1.1745 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5700 -0.6915 1.1333 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1682 -0.8063 0.8955 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8315 -2.1131 0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2449 -3.3034 0.9473 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9894 -4.5776 0.3774 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7978 -3.2498 2.0688 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3717 -0.8299 2.1397 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9622 -1.0403 3.2300 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9221 -0.6221 2.1926 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2602 0.1674 1.2788 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0226 -0.4625 0.7423 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4488 0.4330 -0.1803 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6984 -1.5724 0.8958 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7806 -2.0839 1.6865 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8515 -1.1963 2.2122 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2890 -0.2635 2.9578 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2328 -1.1902 2.0684 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3906 -0.9788 1.3239 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0960 -2.2260 0.9731 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1082 -2.4114 1.8838 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0741 -3.2474 0.0600 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3211 -3.6408 -1.2647 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4972 -2.7351 -2.3651 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5677 -1.5281 -2.3361 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6004 -3.3028 -3.6535 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6527 -4.9362 -1.7029 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3516 -5.6150 -2.6783 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8868 -6.7753 -3.2483 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5876 -7.4588 -4.2282 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7062 -7.2829 -2.8530 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9771 -6.6122 -1.8638 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7493 -7.1442 -1.4852 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4366 -5.4308 -1.2669 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6000 -4.8977 -0.1522 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0565 -3.6299 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3663 -3.3937 1.1968 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2015 -4.4041 2.1792 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7354 -5.6646 2.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4242 -5.8944 0.8473 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9424 -7.1854 0.7430 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6178 0.1224 0.3189 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8517 0.4746 0.2526 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9683 0.6411 -0.2457 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.8235 1.8497 0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0818 1.5394 0.8286 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.8692 2.8192 1.0042 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7139 0.9560 2.1021 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.8389 0.5418 -0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0168 0.6408 -0.1784 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9410 -0.5028 -0.5814 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.5918 -1.8442 -0.4048 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8023 -0.4564 0.2246 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6393 1.3309 0.4757 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2205 1.7747 1.7026 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2084 2.7821 1.8288 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6190 3.3408 0.7226 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0272 2.9430 -0.4720 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5543 3.5757 -2.1253 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.0473 1.9246 -0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5528 4.2918 1.0790 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2599 3.5649 1.1324 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1033 2.2667 1.5416 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1751 1.7034 1.4734 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2885 2.4178 1.0561 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0791 3.7216 0.6586 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8158 4.2995 0.6928 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6704 5.6428 0.2722 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8047 6.7032 1.1924 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0365 7.3184 0.8639 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9376 7.9452 -0.3747 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3619 8.3651 -0.7567 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3234 8.9995 -1.9926 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0479 9.1442 -0.2119 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8819 10.2794 -0.0996 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1990 9.0730 1.0175 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8791 9.3920 2.1740 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3363 7.6674 1.1715 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2717 7.4022 0.2033 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1222 4.6464 0.1351 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3105 3.9298 -0.2967 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2570 3.2198 -1.4412 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3673 2.4174 -1.8839 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5069 2.3783 -1.1243 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5623 3.1246 0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4353 3.9153 0.4414 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8513 4.8312 1.9517 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7.5409 1.3046 -1.4641 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7453 1.3073 -0.8267 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6861 -5.9993 -2.4285 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5045 -5.6752 -4.1596 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5919 -4.5871 -3.1921 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9068 -4.7733 -2.2032 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9769 -2.7438 -2.5645 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3020 -4.6791 -0.9954 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7006 -4.3912 -0.3037 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4277 -2.3556 0.7332 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7275 -2.7251 -1.1990 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2185 -1.1971 -0.3287 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2742 -2.4364 0.4984 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2209 -4.8260 0.9049 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3938 -3.3912 2.0683 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8410 -4.2821 1.9846 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9795 -0.6569 -0.7265 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1751 -0.4284 -1.6451 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8964 -1.1980 2.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8554 0.0293 0.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3477 -2.1522 -0.8283 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7277 -2.1336 0.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3632 -5.2715 0.8253 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4459 -4.8194 -0.5188 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4037 -1.1131 2.9708 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8690 0.0853 0.2298 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4259 -2.4071 0.1805 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1339 -2.3387 2.6069 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6097 -1.5165 3.1222 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1765 -0.4725 2.1570 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7511 -4.1815 0.6510 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4533 -4.0302 -1.2286 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8403 -3.3388 -4.3027 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3417 -5.2585 -3.0251 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3563 -7.1594 -5.1899 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2596 -8.1977 -3.2501 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0894 -6.7608 -0.8913 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1579 -2.8020 -0.7367 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6451 -4.2075 3.1148 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5954 -6.4290 2.7682 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8064 -7.8754 1.4501 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4063 -0.4248 -0.6221 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0582 0.3976 -1.3554 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1455 2.2889 -0.9183 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2952 2.6470 0.5979 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3463 3.7243 0.6968 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8760 2.7686 0.5330 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0850 2.9305 2.1085 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9514 -0.0440 2.2057 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2124 1.5400 2.8439 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7212 -0.2910 -1.6495 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2060 -1.9415 0.5096 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8385 -2.6762 -0.3690 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2991 -2.0203 -1.2492 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5384 1.5537 2.7463 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0844 2.9923 2.9166 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2061 1.8208 -1.7281 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9012 1.7222 2.1708 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3737 2.0522 1.2627 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9531 6.2548 2.1976 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6166 7.2631 -1.1730 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9565 7.4415 -0.8974 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8331 8.9532 0.0403 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7135 8.4527 -2.5531 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4165 9.2558 -1.1326 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3656 11.1128 -0.2353 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6945 9.7448 0.9222 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7996 8.7183 2.8781 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8740 7.5508 2.1573 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5106 8.2454 -0.2542 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4610 3.1473 -2.2376 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0324 1.9740 -2.8620 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3714 3.3028 0.7754 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8377 1.2616 -2.5231 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4286 1.9057 -1.2081 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
5 7 1 0
3 8 1 0
8 9 2 0
8 10 1 0
10 11 1 0
11 12 1 0
12 13 2 0
12 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
17 19 2 0
15 20 1 0
20 21 2 0
20 22 1 0
22 23 1 0
23 24 1 0
24 25 2 0
24 26 1 0
26 27 1 0
27 28 1 0
28 29 2 0
28 30 1 0
30 31 1 0
31 32 1 0
32 33 2 0
32 34 1 0
34 35 1 0
35 36 1 0
36 37 2 0
36 38 1 0
35 39 1 0
39 40 2 0
40 41 1 0
41 42 1 0
41 43 2 0
43 44 1 0
44 45 1 0
44 46 2 0
46 47 1 0
47 48 2 0
48 49 1 0
49 50 2 0
50 51 1 0
51 52 2 0
52 53 1 0
31 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
58 60 1 1
58 61 1 0
61 62 2 0
61 63 1 0
63 64 1 0
63 65 1 0
54 66 1 0
66 67 2 0
67 68 1 0
68 69 2 0
69 70 1 0
70 71 1 0
70 72 2 0
69 73 1 0
73 74 1 0
74 75 1 0
75 76 2 0
76 77 1 0
77 78 2 0
78 79 1 0
79 80 1 0
80 81 1 0
81 82 1 0
82 83 1 0
83 84 1 0
84 85 1 0
83 86 1 0
86 87 1 0
86 88 1 0
88 89 1 0
88 90 1 0
90 91 1 0
78 92 1 0
92 93 1 0
93 94 2 0
94 95 1 0
95 96 2 0
96 97 1 0
97 98 2 0
98 99 1 0
96100 1 0
100101 1 0
100 11 1 0
76 23 1 0
90 81 1 0
98 93 1 0
49 27 1 0
65 56 1 0
72 66 1 0
79 74 2 0
46 39 1 0
52 47 1 0
1102 1 0
1103 1 0
1104 1 0
2105 1 0
3106 1 6
4107 1 0
4108 1 0
5109 1 1
6110 1 0
6111 1 0
6112 1 0
7113 1 0
7114 1 0
7115 1 0
10116 1 0
11117 1 6
14118 1 0
15119 1 6
16120 1 0
16121 1 0
18122 1 0
18123 1 0
22124 1 0
23125 1 6
26126 1 0
27127 1 1
30128 1 0
31129 1 1
34130 1 0
35131 1 1
38132 1 0
40133 1 0
42134 1 0
43135 1 0
45136 1 0
48137 1 0
50138 1 0
51139 1 0
53140 1 0
54141 1 6
56142 1 6
57143 1 0
57144 1 0
59145 1 0
59146 1 0
59147 1 0
60148 1 0
60149 1 0
63150 1 6
64151 1 0
64152 1 0
64153 1 0
67154 1 0
68155 1 0
72156 1 0
75157 1 0
77158 1 0
81159 1 1
83160 1 6
84161 1 0
84162 1 0
85163 1 0
86164 1 6
87165 1 0
88166 1 6
89167 1 0
90168 1 1
91169 1 0
94170 1 0
95171 1 0
97172 1 0
100173 1 6
101174 1 0
M END
PDB for NP0022776 (Balhimycin)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 9.641 -5.172 -3.177 0.00 0.00 C+0 HETATM 2 N UNK 0 8.576 -4.263 -2.856 0.00 0.00 N+0 HETATM 3 C UNK 0 9.111 -3.157 -2.001 0.00 0.00 C+0 HETATM 4 C UNK 0 9.574 -3.861 -0.763 0.00 0.00 C+0 HETATM 5 C UNK 0 10.194 -2.999 0.293 0.00 0.00 C+0 HETATM 6 C UNK 0 11.421 -2.272 -0.211 0.00 0.00 C+0 HETATM 7 C UNK 0 10.719 -3.976 1.380 0.00 0.00 C+0 HETATM 8 C UNK 0 8.009 -2.202 -1.810 0.00 0.00 C+0 HETATM 9 O UNK 0 6.867 -2.505 -2.305 0.00 0.00 O+0 HETATM 10 N UNK 0 8.090 -0.992 -1.141 0.00 0.00 N+0 HETATM 11 C UNK 0 6.966 -0.069 -0.978 0.00 0.00 C+0 HETATM 12 C UNK 0 6.598 -0.060 0.436 0.00 0.00 C+0 HETATM 13 O UNK 0 7.378 0.672 1.175 0.00 0.00 O+0 HETATM 14 N UNK 0 5.570 -0.692 1.133 0.00 0.00 N+0 HETATM 15 C UNK 0 4.168 -0.806 0.896 0.00 0.00 C+0 HETATM 16 C UNK 0 3.832 -2.113 0.165 0.00 0.00 C+0 HETATM 17 C UNK 0 4.245 -3.303 0.947 0.00 0.00 C+0 HETATM 18 N UNK 0 3.989 -4.578 0.377 0.00 0.00 N+0 HETATM 19 O UNK 0 4.798 -3.250 2.069 0.00 0.00 O+0 HETATM 20 C UNK 0 3.372 -0.830 2.140 0.00 0.00 C+0 HETATM 21 O UNK 0 3.962 -1.040 3.230 0.00 0.00 O+0 HETATM 22 N UNK 0 1.922 -0.622 2.193 0.00 0.00 N+0 HETATM 23 C UNK 0 1.260 0.167 1.279 0.00 0.00 C+0 HETATM 24 C UNK 0 0.023 -0.463 0.742 0.00 0.00 C+0 HETATM 25 O UNK 0 -0.449 0.433 -0.180 0.00 0.00 O+0 HETATM 26 N UNK 0 -0.698 -1.572 0.896 0.00 0.00 N+0 HETATM 27 C UNK 0 -1.781 -2.084 1.687 0.00 0.00 C+0 HETATM 28 C UNK 0 -2.852 -1.196 2.212 0.00 0.00 C+0 HETATM 29 O UNK 0 -2.289 -0.264 2.958 0.00 0.00 O+0 HETATM 30 N UNK 0 -4.233 -1.190 2.068 0.00 0.00 N+0 HETATM 31 C UNK 0 -5.391 -0.979 1.324 0.00 0.00 C+0 HETATM 32 C UNK 0 -6.096 -2.226 0.973 0.00 0.00 C+0 HETATM 33 O UNK 0 -7.108 -2.411 1.884 0.00 0.00 O+0 HETATM 34 N UNK 0 -6.074 -3.247 0.060 0.00 0.00 N+0 HETATM 35 C UNK 0 -6.321 -3.641 -1.265 0.00 0.00 C+0 HETATM 36 C UNK 0 -6.497 -2.735 -2.365 0.00 0.00 C+0 HETATM 37 O UNK 0 -6.568 -1.528 -2.336 0.00 0.00 O+0 HETATM 38 O UNK 0 -6.600 -3.303 -3.654 0.00 0.00 O+0 HETATM 39 C UNK 0 -5.653 -4.936 -1.703 0.00 0.00 C+0 HETATM 40 C UNK 0 -6.352 -5.615 -2.678 0.00 0.00 C+0 HETATM 41 C UNK 0 -5.887 -6.775 -3.248 0.00 0.00 C+0 HETATM 42 O UNK 0 -6.588 -7.459 -4.228 0.00 0.00 O+0 HETATM 43 C UNK 0 -4.706 -7.283 -2.853 0.00 0.00 C+0 HETATM 44 C UNK 0 -3.977 -6.612 -1.864 0.00 0.00 C+0 HETATM 45 O UNK 0 -2.749 -7.144 -1.485 0.00 0.00 O+0 HETATM 46 C UNK 0 -4.437 -5.431 -1.267 0.00 0.00 C+0 HETATM 47 C UNK 0 -3.600 -4.898 -0.152 0.00 0.00 C+0 HETATM 48 C UNK 0 -3.057 -3.630 0.035 0.00 0.00 C+0 HETATM 49 C UNK 0 -2.366 -3.394 1.197 0.00 0.00 C+0 HETATM 50 C UNK 0 -2.201 -4.404 2.179 0.00 0.00 C+0 HETATM 51 C UNK 0 -2.735 -5.665 2.001 0.00 0.00 C+0 HETATM 52 C UNK 0 -3.424 -5.894 0.847 0.00 0.00 C+0 HETATM 53 O UNK 0 -3.942 -7.185 0.743 0.00 0.00 O+0 HETATM 54 C UNK 0 -5.618 0.122 0.319 0.00 0.00 C+0 HETATM 55 O UNK 0 -6.852 0.475 0.253 0.00 0.00 O+0 HETATM 56 C UNK 0 -7.968 0.641 -0.246 0.00 0.00 C+0 HETATM 57 C UNK 0 -8.823 1.850 0.046 0.00 0.00 C+0 HETATM 58 C UNK 0 -10.082 1.539 0.829 0.00 0.00 C+0 HETATM 59 C UNK 0 -10.869 2.819 1.004 0.00 0.00 C+0 HETATM 60 N UNK 0 -9.714 0.956 2.102 0.00 0.00 N+0 HETATM 61 C UNK 0 -10.839 0.542 -0.020 0.00 0.00 C+0 HETATM 62 O UNK 0 -12.017 0.641 -0.178 0.00 0.00 O+0 HETATM 63 C UNK 0 -9.941 -0.503 -0.581 0.00 0.00 C+0 HETATM 64 C UNK 0 -10.592 -1.844 -0.405 0.00 0.00 C+0 HETATM 65 O UNK 0 -8.802 -0.456 0.225 0.00 0.00 O+0 HETATM 66 C UNK 0 -4.639 1.331 0.476 0.00 0.00 C+0 HETATM 67 C UNK 0 -4.221 1.775 1.703 0.00 0.00 C+0 HETATM 68 C UNK 0 -3.208 2.782 1.829 0.00 0.00 C+0 HETATM 69 C UNK 0 -2.619 3.341 0.723 0.00 0.00 C+0 HETATM 70 C UNK 0 -3.027 2.943 -0.472 0.00 0.00 C+0 HETATM 71 Cl UNK 0 -2.554 3.576 -2.125 0.00 0.00 Cl+0 HETATM 72 C UNK 0 -4.047 1.925 -0.615 0.00 0.00 C+0 HETATM 73 O UNK 0 -1.553 4.292 1.079 0.00 0.00 O+0 HETATM 74 C UNK 0 -0.260 3.565 1.132 0.00 0.00 C+0 HETATM 75 C UNK 0 -0.103 2.267 1.542 0.00 0.00 C+0 HETATM 76 C UNK 0 1.175 1.703 1.473 0.00 0.00 C+0 HETATM 77 C UNK 0 2.289 2.418 1.056 0.00 0.00 C+0 HETATM 78 C UNK 0 2.079 3.722 0.659 0.00 0.00 C+0 HETATM 79 C UNK 0 0.816 4.300 0.693 0.00 0.00 C+0 HETATM 80 O UNK 0 0.670 5.643 0.272 0.00 0.00 O+0 HETATM 81 C UNK 0 0.805 6.703 1.192 0.00 0.00 C+0 HETATM 82 O UNK 0 2.037 7.318 0.864 0.00 0.00 O+0 HETATM 83 C UNK 0 1.938 7.945 -0.375 0.00 0.00 C+0 HETATM 84 C UNK 0 3.362 8.365 -0.757 0.00 0.00 C+0 HETATM 85 O UNK 0 3.323 8.999 -1.993 0.00 0.00 O+0 HETATM 86 C UNK 0 1.048 9.144 -0.212 0.00 0.00 C+0 HETATM 87 O UNK 0 1.882 10.279 -0.100 0.00 0.00 O+0 HETATM 88 C UNK 0 0.199 9.073 1.018 0.00 0.00 C+0 HETATM 89 O UNK 0 0.879 9.392 2.174 0.00 0.00 O+0 HETATM 90 C UNK 0 -0.336 7.667 1.172 0.00 0.00 C+0 HETATM 91 O UNK 0 -1.272 7.402 0.203 0.00 0.00 O+0 HETATM 92 O UNK 0 3.122 4.646 0.135 0.00 0.00 O+0 HETATM 93 C UNK 0 4.311 3.930 -0.297 0.00 0.00 C+0 HETATM 94 C UNK 0 4.257 3.220 -1.441 0.00 0.00 C+0 HETATM 95 C UNK 0 5.367 2.417 -1.884 0.00 0.00 C+0 HETATM 96 C UNK 0 6.507 2.378 -1.124 0.00 0.00 C+0 HETATM 97 C UNK 0 6.562 3.125 0.026 0.00 0.00 C+0 HETATM 98 C UNK 0 5.435 3.915 0.441 0.00 0.00 C+0 HETATM 99 Cl UNK 0 5.851 4.831 1.952 0.00 0.00 Cl+0 HETATM 100 C UNK 0 7.541 1.305 -1.464 0.00 0.00 C+0 HETATM 101 O UNK 0 8.745 1.307 -0.827 0.00 0.00 O+0 HETATM 102 H UNK 0 9.686 -5.999 -2.429 0.00 0.00 H+0 HETATM 103 H UNK 0 9.505 -5.675 -4.160 0.00 0.00 H+0 HETATM 104 H UNK 0 10.592 -4.587 -3.192 0.00 0.00 H+0 HETATM 105 H UNK 0 7.907 -4.773 -2.203 0.00 0.00 H+0 HETATM 106 H UNK 0 9.977 -2.744 -2.564 0.00 0.00 H+0 HETATM 107 H UNK 0 10.302 -4.679 -0.995 0.00 0.00 H+0 HETATM 108 H UNK 0 8.701 -4.391 -0.304 0.00 0.00 H+0 HETATM 109 H UNK 0 9.428 -2.356 0.733 0.00 0.00 H+0 HETATM 110 H UNK 0 11.727 -2.725 -1.199 0.00 0.00 H+0 HETATM 111 H UNK 0 11.219 -1.197 -0.329 0.00 0.00 H+0 HETATM 112 H UNK 0 12.274 -2.436 0.498 0.00 0.00 H+0 HETATM 113 H UNK 0 11.221 -4.826 0.905 0.00 0.00 H+0 HETATM 114 H UNK 0 11.394 -3.391 2.068 0.00 0.00 H+0 HETATM 115 H UNK 0 9.841 -4.282 1.985 0.00 0.00 H+0 HETATM 116 H UNK 0 8.979 -0.657 -0.727 0.00 0.00 H+0 HETATM 117 H UNK 0 6.175 -0.428 -1.645 0.00 0.00 H+0 HETATM 118 H UNK 0 5.896 -1.198 2.040 0.00 0.00 H+0 HETATM 119 H UNK 0 3.855 0.029 0.274 0.00 0.00 H+0 HETATM 120 H UNK 0 4.348 -2.152 -0.828 0.00 0.00 H+0 HETATM 121 H UNK 0 2.728 -2.134 0.072 0.00 0.00 H+0 HETATM 122 H UNK 0 3.363 -5.271 0.825 0.00 0.00 H+0 HETATM 123 H UNK 0 4.446 -4.819 -0.519 0.00 0.00 H+0 HETATM 124 H UNK 0 1.404 -1.113 2.971 0.00 0.00 H+0 HETATM 125 H UNK 0 1.869 0.085 0.230 0.00 0.00 H+0 HETATM 126 H UNK 0 -0.426 -2.407 0.181 0.00 0.00 H+0 HETATM 127 H UNK 0 -1.134 -2.339 2.607 0.00 0.00 H+0 HETATM 128 H UNK 0 -4.610 -1.517 3.122 0.00 0.00 H+0 HETATM 129 H UNK 0 -6.176 -0.473 2.157 0.00 0.00 H+0 HETATM 130 H UNK 0 -5.751 -4.181 0.651 0.00 0.00 H+0 HETATM 131 H UNK 0 -7.453 -4.030 -1.229 0.00 0.00 H+0 HETATM 132 H UNK 0 -5.840 -3.339 -4.303 0.00 0.00 H+0 HETATM 133 H UNK 0 -7.342 -5.258 -3.025 0.00 0.00 H+0 HETATM 134 H UNK 0 -6.356 -7.159 -5.190 0.00 0.00 H+0 HETATM 135 H UNK 0 -4.260 -8.198 -3.250 0.00 0.00 H+0 HETATM 136 H UNK 0 -2.089 -6.761 -0.891 0.00 0.00 H+0 HETATM 137 H UNK 0 -3.158 -2.802 -0.737 0.00 0.00 H+0 HETATM 138 H UNK 0 -1.645 -4.207 3.115 0.00 0.00 H+0 HETATM 139 H UNK 0 -2.595 -6.429 2.768 0.00 0.00 H+0 HETATM 140 H UNK 0 -3.806 -7.875 1.450 0.00 0.00 H+0 HETATM 141 H UNK 0 -5.406 -0.425 -0.622 0.00 0.00 H+0 HETATM 142 H UNK 0 -8.058 0.398 -1.355 0.00 0.00 H+0 HETATM 143 H UNK 0 -9.146 2.289 -0.918 0.00 0.00 H+0 HETATM 144 H UNK 0 -8.295 2.647 0.598 0.00 0.00 H+0 HETATM 145 H UNK 0 -10.346 3.724 0.697 0.00 0.00 H+0 HETATM 146 H UNK 0 -11.876 2.769 0.533 0.00 0.00 H+0 HETATM 147 H UNK 0 -11.085 2.930 2.108 0.00 0.00 H+0 HETATM 148 H UNK 0 -9.951 -0.044 2.206 0.00 0.00 H+0 HETATM 149 H UNK 0 -10.212 1.540 2.844 0.00 0.00 H+0 HETATM 150 H UNK 0 -9.721 -0.291 -1.650 0.00 0.00 H+0 HETATM 151 H UNK 0 -11.206 -1.942 0.510 0.00 0.00 H+0 HETATM 152 H UNK 0 -9.838 -2.676 -0.369 0.00 0.00 H+0 HETATM 153 H UNK 0 -11.299 -2.020 -1.249 0.00 0.00 H+0 HETATM 154 H UNK 0 -4.538 1.554 2.746 0.00 0.00 H+0 HETATM 155 H UNK 0 -3.084 2.992 2.917 0.00 0.00 H+0 HETATM 156 H UNK 0 -4.206 1.821 -1.728 0.00 0.00 H+0 HETATM 157 H UNK 0 -0.901 1.722 2.171 0.00 0.00 H+0 HETATM 158 H UNK 0 3.374 2.052 1.263 0.00 0.00 H+0 HETATM 159 H UNK 0 0.953 6.255 2.198 0.00 0.00 H+0 HETATM 160 H UNK 0 1.617 7.263 -1.173 0.00 0.00 H+0 HETATM 161 H UNK 0 3.957 7.441 -0.897 0.00 0.00 H+0 HETATM 162 H UNK 0 3.833 8.953 0.040 0.00 0.00 H+0 HETATM 163 H UNK 0 2.713 8.453 -2.553 0.00 0.00 H+0 HETATM 164 H UNK 0 0.417 9.256 -1.133 0.00 0.00 H+0 HETATM 165 H UNK 0 1.366 11.113 -0.235 0.00 0.00 H+0 HETATM 166 H UNK 0 -0.695 9.745 0.922 0.00 0.00 H+0 HETATM 167 H UNK 0 0.800 8.718 2.878 0.00 0.00 H+0 HETATM 168 H UNK 0 -0.874 7.551 2.157 0.00 0.00 H+0 HETATM 169 H UNK 0 -1.511 8.245 -0.254 0.00 0.00 H+0 HETATM 170 H UNK 0 3.461 3.147 -2.238 0.00 0.00 H+0 HETATM 171 H UNK 0 5.032 1.974 -2.862 0.00 0.00 H+0 HETATM 172 H UNK 0 7.371 3.303 0.775 0.00 0.00 H+0 HETATM 173 H UNK 0 7.838 1.262 -2.523 0.00 0.00 H+0 HETATM 174 H UNK 0 9.429 1.906 -1.208 0.00 0.00 H+0 CONECT 1 2 102 103 104 CONECT 2 1 3 105 CONECT 3 2 4 8 106 CONECT 4 3 5 107 108 CONECT 5 4 6 7 109 CONECT 6 5 110 111 112 CONECT 7 5 113 114 115 CONECT 8 3 9 10 CONECT 9 8 CONECT 10 8 11 116 CONECT 11 10 12 100 117 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 15 118 CONECT 15 14 16 20 119 CONECT 16 15 17 120 121 CONECT 17 16 18 19 CONECT 18 17 122 123 CONECT 19 17 CONECT 20 15 21 22 CONECT 21 20 CONECT 22 20 23 124 CONECT 23 22 24 76 125 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 27 126 CONECT 27 26 28 49 127 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 31 128 CONECT 31 30 32 54 129 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 35 130 CONECT 35 34 36 39 131 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 132 CONECT 39 35 40 46 CONECT 40 39 41 133 CONECT 41 40 42 43 CONECT 42 41 134 CONECT 43 41 44 135 CONECT 44 43 45 46 CONECT 45 44 136 CONECT 46 44 47 39 CONECT 47 46 48 52 CONECT 48 47 49 137 CONECT 49 48 50 27 CONECT 50 49 51 138 CONECT 51 50 52 139 CONECT 52 51 53 47 CONECT 53 52 140 CONECT 54 31 55 66 141 CONECT 55 54 56 CONECT 56 55 57 65 142 CONECT 57 56 58 143 144 CONECT 58 57 59 60 61 CONECT 59 58 145 146 147 CONECT 60 58 148 149 CONECT 61 58 62 63 CONECT 62 61 CONECT 63 61 64 65 150 CONECT 64 63 151 152 153 CONECT 65 63 56 CONECT 66 54 67 72 CONECT 67 66 68 154 CONECT 68 67 69 155 CONECT 69 68 70 73 CONECT 70 69 71 72 CONECT 71 70 CONECT 72 70 66 156 CONECT 73 69 74 CONECT 74 73 75 79 CONECT 75 74 76 157 CONECT 76 75 77 23 CONECT 77 76 78 158 CONECT 78 77 79 92 CONECT 79 78 80 74 CONECT 80 79 81 CONECT 81 80 82 90 159 CONECT 82 81 83 CONECT 83 82 84 86 160 CONECT 84 83 85 161 162 CONECT 85 84 163 CONECT 86 83 87 88 164 CONECT 87 86 165 CONECT 88 86 89 90 166 CONECT 89 88 167 CONECT 90 88 91 81 168 CONECT 91 90 169 CONECT 92 78 93 CONECT 93 92 94 98 CONECT 94 93 95 170 CONECT 95 94 96 171 CONECT 96 95 97 100 CONECT 97 96 98 172 CONECT 98 97 99 93 CONECT 99 98 CONECT 100 96 101 11 173 CONECT 101 100 174 CONECT 102 1 CONECT 103 1 CONECT 104 1 CONECT 105 2 CONECT 106 3 CONECT 107 4 CONECT 108 4 CONECT 109 5 CONECT 110 6 CONECT 111 6 CONECT 112 6 CONECT 113 7 CONECT 114 7 CONECT 115 7 CONECT 116 10 CONECT 117 11 CONECT 118 14 CONECT 119 15 CONECT 120 16 CONECT 121 16 CONECT 122 18 CONECT 123 18 CONECT 124 22 CONECT 125 23 CONECT 126 26 CONECT 127 27 CONECT 128 30 CONECT 129 31 CONECT 130 34 CONECT 131 35 CONECT 132 38 CONECT 133 40 CONECT 134 42 CONECT 135 43 CONECT 136 45 CONECT 137 48 CONECT 138 50 CONECT 139 51 CONECT 140 53 CONECT 141 54 CONECT 142 56 CONECT 143 57 CONECT 144 57 CONECT 145 59 CONECT 146 59 CONECT 147 59 CONECT 148 60 CONECT 149 60 CONECT 150 63 CONECT 151 64 CONECT 152 64 CONECT 153 64 CONECT 154 67 CONECT 155 68 CONECT 156 72 CONECT 157 75 CONECT 158 77 CONECT 159 81 CONECT 160 83 CONECT 161 84 CONECT 162 84 CONECT 163 85 CONECT 164 86 CONECT 165 87 CONECT 166 88 CONECT 167 89 CONECT 168 90 CONECT 169 91 CONECT 170 94 CONECT 171 95 CONECT 172 97 CONECT 173 100 CONECT 174 101 MASTER 0 0 0 0 0 0 0 0 174 0 366 0 END SMILES for NP0022776 (Balhimycin)[H]OC(=O)[C@]1([H])N([H])C(=O)[C@@]2([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]3([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])C4=C([H])C([H])=C(OC5=C([H])C3=C([H])C(OC3=C([H])C([H])=C(C([H])=C3Cl)[C@]2([H])O[C@@]2([H])O[C@]([H])(C(=O)[C@](N([H])[H])(C([H])([H])[H])C2([H])[H])C([H])([H])[H])=C5O[C@@]2([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C(Cl)=C4[H])C([H])([H])C(=O)N([H])[H])C2=C([H])C([H])=C(O[H])C(=C2[H])C2=C(O[H])C([H])=C(O[H])C([H])=C12 INCHI for NP0022776 (Balhimycin)InChI=1S/C66H73Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(56(40)101-65-54(86)53(85)52(84)42(22-78)99-65)98-39-11-8-27(15-33(39)68)55(100-44-21-66(4,70)57(87)24(3)96-44)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-55,65,71,78-81,83-86H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/t24-,34+,35-,42+,44+,46+,47+,48+,49+,50-,51+,52-,53-,54+,55-,65+,66-/m0/s1 3D Structure for NP0022776 (Balhimycin) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C66H73Cl2N9O24 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1447.2500 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1445.41455 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,18R,19R,22S,25R,28R)-2-{[(2S,4S,6S)-4-amino-4,6-dimethyl-5-oxooxan-2-yl]oxy}-22-(carbamoylmethyl)-47,49-dichloro-18,32,35,37-tetrahydroxy-19-[(2R)-4-methyl-2-(methylamino)pentanamido]-20,23,26,42,44-pentaoxo-48-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2^{3,6}.2^{14,17}.1^{8,12}.1^{29,33}.0^{10,25}.0^{34,39}]pentaconta-3,5,8(48),9,11,14,16,29,31,33(45),34,36,38,46,49-pentadecaene-40-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,18R,19R,22S,25R,28R)-2-{[(2S,4S,6S)-4-amino-4,6-dimethyl-5-oxooxan-2-yl]oxy}-22-(carbamoylmethyl)-47,49-dichloro-18,32,35,37-tetrahydroxy-19-[(2R)-4-methyl-2-(methylamino)pentanamido]-20,23,26,42,44-pentaoxo-48-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2^{3,6}.2^{14,17}.1^{8,12}.1^{29,33}.0^{10,25}.0^{34,39}]pentaconta-3,5,8(48),9,11,14,16,29,31,33(45),34,36,38,46,49-pentadecaene-40-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CNC(CC(C)C)C(=O)NC1C(O)C2=CC(Cl)=C(OC3=CC4=CC(OC5=C(Cl)C=C(C=C5)C(OC5C[C@](C)(N)C(=O)C(C)O5)C5NC(=O)C(NC(=O)C4NC(=O)C(CC(N)=O)NC1=O)C1=CC(=C(O)C=C1)C1=C(O)C=C(O)C=C1C(NC5=O)C(O)=O)=C3OC1O[C@H](CO)C(O)[C@H](O)C1O)C=C2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C66H73Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(56(40)101-65-54(86)53(85)52(84)42(22-78)99-65)98-39-11-8-27(15-33(39)68)55(100-44-21-66(4,70)57(87)24(3)96-44)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-55,65,71,78-81,83-86H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/t24?,34?,35?,42-,44?,46?,47?,48?,49?,50?,51?,52?,53+,54?,55?,65?,66+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | WKNFBFHAYANQHF-HPBAPGONSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA010597 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78445187 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139586033 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
