Showing NP-Card for Gavibamycin A3 (NP0003694)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 00:52:31 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:47:07 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0003694 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Gavibamycin A3 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Gavibamycin A3 is found in Streptomyces. Based on a literature review very few articles have been published on 4-hydroxy-6-(6-{[3-hydroxy-2-({4-hydroxy-6-[7'-(1-hydroxyethyl)-6'-methyl-7-[(2-methylpropanoyl)oxy]-octahydro-2'H,3aH-2,4'-spirobi[[1,3]dioxolo[4,5-c]pyran]-7'-oloxy]-5-methoxy-2-(methoxymethyl)oxan-3-yl}oxy)-5-methoxy-6-methyloxan-4-yl]oxy}-4,6',7a-trimethyl-tetrahydro-3aH-spiro[[1,3]dioxolo[4,5-c]pyran-2,2'-oxane]-4'-oloxy)-2-methyloxan-3-yl 3,5-dichloro-2,4-dihydroxy-6-methylbenzoate. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0003694 (Gavibamycin A3)
Mrv1652307012117473D
182192 0 0 0 0 999 V2000
-2.5229 3.9750 -3.2965 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0364 2.8330 -2.6289 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6424 3.2956 -1.4700 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2717 2.2317 -0.6289 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2625 1.6044 -1.4155 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2345 1.0806 -0.4979 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1444 0.3395 -1.1936 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2838 1.0166 -1.5909 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.4699 0.7140 -2.9296 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4764 -0.6951 -3.1496 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.2178 -1.3411 -2.0064 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.9542 -2.4437 -2.2778 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.0240 -2.4010 -1.3992 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.2040 -1.0868 -1.0036 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.2793 -0.3281 -1.6192 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.5197 0.6460 -0.7347 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.2793 1.7715 -0.4414 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.6353 2.2553 0.7973 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2449 1.6339 1.8068 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.4610 3.4783 0.9649 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.7619 3.7041 2.4099 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.7841 3.1859 0.2373 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8362 -3.1267 -0.2233 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.7994 -2.6265 0.6984 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.4820 -3.2565 2.0179 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.1692 -2.7563 0.1866 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.5902 -1.4647 -0.2566 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.2443 -3.1357 1.1726 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.1658 -4.4899 1.7577 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.4530 -3.1166 0.4160 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.1784 -3.6190 -1.0586 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.6195 -4.8675 -0.8417 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.7013 -5.1128 -1.8286 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.7948 -4.1216 -2.7741 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.2456 -2.9970 -2.0628 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5742 0.4928 0.6754 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3303 -0.5668 1.1683 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7854 -0.4482 2.4413 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1324 0.0530 0.4411 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0696 -1.1417 -0.2895 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3303 1.1634 -0.1376 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2774 1.6242 0.5995 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0563 1.6687 -0.0127 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4192 2.8873 0.0812 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0025 3.1757 1.3818 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5964 4.5621 1.3593 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1295 2.2248 1.7845 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3207 2.8763 1.9388 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9079 2.7394 3.1750 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2325 1.1494 0.6745 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2206 0.2437 0.9017 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2467 0.4773 -0.0564 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3549 -0.6630 -1.0038 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7648 -0.9216 -1.5257 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7376 -2.2431 -2.2552 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2978 0.1201 -2.2240 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5324 0.4398 -1.7476 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6606 0.1701 -2.7287 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6801 1.2907 -2.7025 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1527 2.3251 -3.4902 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9423 1.8002 -1.3226 C 0 0 2 0 0 0 0 0 0 0 0 0
9.8074 0.9940 -0.5880 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9434 1.6989 -0.1628 C 0 0 1 0 0 0 0 0 0 0 0 0
11.1272 1.7480 1.3115 C 0 0 1 0 0 0 0 0 0 0 0 0
11.9066 0.5865 1.8110 C 0 0 1 0 0 0 0 0 0 0 0 0
11.1163 -0.5518 1.7851 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2087 0.3587 1.0879 C 0 0 1 0 0 0 0 0 0 0 0 0
13.5215 -0.9906 0.9050 O 0 0 0 0 0 0 0 0 0 0 0 0
14.6004 -1.6919 1.3945 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3950 -1.0122 2.1119 O 0 0 0 0 0 0 0 0 0 0 0 0
14.8555 -3.0953 1.1345 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9844 -3.7908 0.2948 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7780 -3.1228 -0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2258 -5.1360 -0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1360 -6.0198 -1.0852 Cl 0 0 0 0 0 0 0 0 0 0 0 0
15.3238 -5.7879 0.4844 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5403 -7.1246 0.1461 O 0 0 0 0 0 0 0 0 0 0 0 0
16.1751 -5.1233 1.3023 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5831 -5.9431 1.9604 Cl 0 0 0 0 0 0 0 0 0 0 0 0
15.9355 -3.7655 1.6275 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8479 -3.1844 2.4580 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2235 1.1136 -0.2337 C 0 0 2 0 0 0 0 0 0 0 0 0
13.8812 2.4584 -0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0215 1.2082 -0.8149 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6543 2.0631 -0.5624 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4810 3.5173 -0.1754 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5997 1.8106 -1.4744 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7858 -0.3001 -0.6255 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7099 -1.0860 -0.3450 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0432 -0.4953 0.8960 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0361 -0.2520 2.0046 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4496 0.7291 0.5618 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1677 0.6023 0.5757 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2065 -0.5774 -0.1802 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4361 4.6125 -3.4986 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9247 4.5760 -2.5749 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9757 3.7239 -4.2069 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9179 3.9259 -0.8657 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3951 4.0582 -1.8165 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8355 2.7427 0.1782 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7433 2.0449 -0.2158 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2039 2.1054 -1.4455 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9664 -0.8646 -4.1079 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4492 -1.1042 -3.1681 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5531 -1.5253 -1.1320 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6220 0.1594 -2.5570 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1737 0.1103 0.1473 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0032 4.3405 0.4536 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7152 4.2884 2.4826 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9222 4.2106 2.8910 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0050 2.7276 2.8862 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.5215 3.9994 0.3744 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6153 3.0004 -0.8367 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2457 2.2648 0.6478 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5175 -1.5303 0.8062 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9444 -2.7910 2.8889 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5810 -4.3601 1.9772 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3652 -3.1171 2.1898 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.9606 -1.4925 -1.1709 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.3460 -2.3013 1.8824 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.2069 -4.9360 1.8949 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.6174 -5.2562 1.2176 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.8120 -4.3663 2.8214 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.6056 -2.1766 0.1047 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2039 -3.7356 -1.4737 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9248 -6.1332 -2.2424 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6565 -5.1754 -1.4527 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7628 -2.2674 -2.7245 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5309 1.2375 1.4881 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3494 -1.3960 2.6689 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5621 0.3620 2.5054 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0339 -0.3607 3.2427 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6557 -0.2120 1.4344 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3262 -1.9127 0.2448 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8615 0.7889 -1.1000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2285 1.3429 -1.0730 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7941 3.1261 2.1358 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6435 4.4688 0.9616 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0666 5.2280 0.6343 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6797 5.0178 2.3580 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8330 1.7079 2.6952 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2617 3.1048 3.9905 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1081 1.6508 3.3725 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9098 3.2392 3.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4209 1.7925 -0.2407 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9798 1.3686 -0.6801 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7130 -0.4783 -1.8853 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9495 -1.5899 -0.5290 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7385 -2.7382 -2.1369 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8689 -2.1074 -3.3427 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4573 -2.9903 -1.8418 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1389 -0.7982 -2.5438 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2201 0.1463 -3.7411 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6103 0.9579 -3.1792 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8482 2.6925 -4.0826 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4283 2.7890 -1.4049 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8522 2.7787 -0.4941 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7382 2.6842 1.5270 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1586 1.8566 1.8642 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0927 0.7869 2.9081 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3514 -0.4944 1.1589 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9932 0.8273 1.7125 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0926 -2.3337 -0.9359 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1677 -3.9146 -0.7554 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1725 -2.7621 0.6104 H 0 0 0 0 0 0 0 0 0 0 0 0
16.3367 -7.6443 0.4936 H 0 0 0 0 0 0 0 0 0 0 0 0
16.9689 -2.3184 2.8533 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8960 0.5232 -0.9148 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1770 3.2963 -0.2810 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8374 2.5582 -0.6208 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1818 2.6196 1.0127 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5680 1.4943 0.3560 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4344 3.9510 0.1879 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1537 4.1302 -1.0541 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7446 3.5844 0.6652 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0218 -2.1293 -0.2018 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2471 -1.1933 1.2155 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0885 -0.4260 1.6669 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8406 -0.9406 2.8423 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9880 0.7957 2.3538 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5468 0.3591 1.6087 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6995 -0.4004 -1.0423 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
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
13 12 1 6 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
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
13 23 1 0 0 0 0
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24 26 1 0 0 0 0
26 27 1 6 0 0 0
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28 29 1 0 0 0 0
28 30 1 0 0 0 0
26 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
6 36 1 0 0 0 0
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39 40 1 0 0 0 0
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41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
45 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
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50 51 1 0 0 0 0
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53 54 1 0 0 0 0
54 55 1 6 0 0 0
54 56 1 0 0 0 0
57 56 1 6 0 0 0
57 58 1 0 0 0 0
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67 68 1 0 0 0 0
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78 79 1 0 0 0 0
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67 82 1 0 0 0 0
82 83 1 0 0 0 0
82 84 1 0 0 0 0
61 85 1 0 0 0 0
85 86 1 0 0 0 0
85 87 1 0 0 0 0
57 88 1 0 0 0 0
88 89 1 0 0 0 0
89 90 1 0 0 0 0
90 91 1 0 0 0 0
90 92 1 0 0 0 0
50 93 1 0 0 0 0
93 94 1 0 0 0 0
41 4 1 0 0 0 0
93 43 1 0 0 0 0
16 8 1 0 0 0 0
35 31 1 0 0 0 0
92 52 1 0 0 0 0
15 11 1 0 0 0 0
89 54 1 0 0 0 0
35 13 1 0 0 0 0
87 57 1 0 0 0 0
84 63 1 0 0 0 0
80 71 1 0 0 0 0
1 95 1 0 0 0 0
1 96 1 0 0 0 0
1 97 1 0 0 0 0
3 98 1 0 0 0 0
3 99 1 0 0 0 0
4100 1 1 0 0 0
6101 1 1 0 0 0
8102 1 6 0 0 0
10103 1 0 0 0 0
10104 1 0 0 0 0
11105 1 1 0 0 0
15106 1 6 0 0 0
16107 1 1 0 0 0
20108 1 6 0 0 0
21109 1 0 0 0 0
21110 1 0 0 0 0
21111 1 0 0 0 0
22112 1 0 0 0 0
22113 1 0 0 0 0
22114 1 0 0 0 0
24115 1 1 0 0 0
25116 1 0 0 0 0
25117 1 0 0 0 0
25118 1 0 0 0 0
27119 1 0 0 0 0
28120 1 1 0 0 0
29121 1 0 0 0 0
29122 1 0 0 0 0
29123 1 0 0 0 0
30124 1 0 0 0 0
31125 1 6 0 0 0
33126 1 0 0 0 0
33127 1 0 0 0 0
35128 1 6 0 0 0
36129 1 1 0 0 0
38130 1 0 0 0 0
38131 1 0 0 0 0
38132 1 0 0 0 0
39133 1 1 0 0 0
40134 1 0 0 0 0
41135 1 6 0 0 0
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49144 1 0 0 0 0
50145 1 6 0 0 0
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53148 1 0 0 0 0
55149 1 0 0 0 0
55150 1 0 0 0 0
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58152 1 0 0 0 0
58153 1 0 0 0 0
59154 1 6 0 0 0
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61156 1 6 0 0 0
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64159 1 0 0 0 0
65160 1 1 0 0 0
66161 1 0 0 0 0
67162 1 1 0 0 0
73163 1 0 0 0 0
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81167 1 0 0 0 0
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83171 1 0 0 0 0
85172 1 1 0 0 0
86173 1 0 0 0 0
86174 1 0 0 0 0
86175 1 0 0 0 0
89176 1 1 0 0 0
90177 1 1 0 0 0
91178 1 0 0 0 0
91179 1 0 0 0 0
91180 1 0 0 0 0
93181 1 1 0 0 0
94182 1 0 0 0 0
M END
3D MOL for NP0003694 (Gavibamycin A3)
RDKit 3D
182192 0 0 0 0 0 0 0 0999 V2000
-2.5229 3.9750 -3.2965 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0364 2.8330 -2.6289 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6424 3.2956 -1.4700 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2717 2.2317 -0.6289 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2625 1.6044 -1.4155 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2345 1.0806 -0.4979 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1444 0.3395 -1.1936 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2838 1.0166 -1.5909 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.4699 0.7140 -2.9296 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4764 -0.6951 -3.1496 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2178 -1.3411 -2.0064 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.9542 -2.4437 -2.2778 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.0240 -2.4010 -1.3992 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.2040 -1.0868 -1.0036 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.2793 -0.3281 -1.6192 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.5197 0.6460 -0.7347 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.2793 1.7715 -0.4414 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.6353 2.2553 0.7973 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2449 1.6339 1.8068 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.4610 3.4783 0.9649 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.7619 3.7041 2.4099 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.7841 3.1859 0.2373 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8362 -3.1267 -0.2233 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.7994 -2.6265 0.6984 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.4820 -3.2565 2.0179 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.1692 -2.7563 0.1866 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.5902 -1.4647 -0.2566 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.2443 -3.1357 1.1726 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.1658 -4.4899 1.7577 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.4530 -3.1166 0.4160 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.1784 -3.6190 -1.0586 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.6195 -4.8675 -0.8417 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.7013 -5.1128 -1.8286 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7948 -4.1216 -2.7741 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.2456 -2.9970 -2.0628 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5742 0.4928 0.6754 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3303 -0.5668 1.1683 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7854 -0.4482 2.4413 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1324 0.0530 0.4411 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0696 -1.1417 -0.2895 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3303 1.1634 -0.1376 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2774 1.6242 0.5995 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0563 1.6687 -0.0127 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4192 2.8873 0.0812 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0025 3.1757 1.3818 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5964 4.5621 1.3593 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1295 2.2248 1.7845 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3207 2.8763 1.9388 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9079 2.7394 3.1750 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2325 1.1494 0.6745 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2206 0.2437 0.9017 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2467 0.4773 -0.0564 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3549 -0.6630 -1.0038 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7648 -0.9216 -1.5257 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7376 -2.2431 -2.2552 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2978 0.1201 -2.2240 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5324 0.4398 -1.7476 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6606 0.1701 -2.7287 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6801 1.2907 -2.7025 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1527 2.3251 -3.4902 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9423 1.8002 -1.3226 C 0 0 2 0 0 0 0 0 0 0 0 0
9.8074 0.9940 -0.5880 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9434 1.6989 -0.1628 C 0 0 1 0 0 0 0 0 0 0 0 0
11.1272 1.7480 1.3115 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9066 0.5865 1.8110 C 0 0 1 0 0 0 0 0 0 0 0 0
11.1163 -0.5518 1.7851 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2087 0.3587 1.0879 C 0 0 1 0 0 0 0 0 0 0 0 0
13.5215 -0.9906 0.9050 O 0 0 0 0 0 0 0 0 0 0 0 0
14.6004 -1.6919 1.3945 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3950 -1.0122 2.1119 O 0 0 0 0 0 0 0 0 0 0 0 0
14.8555 -3.0953 1.1345 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9844 -3.7908 0.2948 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7780 -3.1228 -0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2258 -5.1360 -0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1360 -6.0198 -1.0852 Cl 0 0 0 0 0 0 0 0 0 0 0 0
15.3238 -5.7879 0.4844 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5403 -7.1246 0.1461 O 0 0 0 0 0 0 0 0 0 0 0 0
16.1751 -5.1233 1.3023 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5831 -5.9431 1.9604 Cl 0 0 0 0 0 0 0 0 0 0 0 0
15.9355 -3.7655 1.6275 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8479 -3.1844 2.4580 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2235 1.1136 -0.2337 C 0 0 2 0 0 0 0 0 0 0 0 0
13.8812 2.4584 -0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0215 1.2082 -0.8149 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6543 2.0631 -0.5624 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4810 3.5173 -0.1754 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5997 1.8106 -1.4744 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7858 -0.3001 -0.6255 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7099 -1.0860 -0.3450 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0432 -0.4953 0.8960 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0361 -0.2520 2.0046 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4496 0.7291 0.5618 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1677 0.6023 0.5757 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2065 -0.5774 -0.1802 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4361 4.6125 -3.4986 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9247 4.5760 -2.5749 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9757 3.7239 -4.2069 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9179 3.9259 -0.8657 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3951 4.0582 -1.8165 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8355 2.7427 0.1782 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7433 2.0449 -0.2158 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2039 2.1054 -1.4455 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9664 -0.8646 -4.1079 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4492 -1.1042 -3.1681 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5531 -1.5253 -1.1320 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6220 0.1594 -2.5570 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1737 0.1103 0.1473 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0032 4.3405 0.4536 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7152 4.2884 2.4826 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9222 4.2106 2.8910 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0050 2.7276 2.8862 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.5215 3.9994 0.3744 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6153 3.0004 -0.8367 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2457 2.2648 0.6478 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5175 -1.5303 0.8062 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9444 -2.7910 2.8889 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5810 -4.3601 1.9772 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3652 -3.1171 2.1898 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.9606 -1.4925 -1.1709 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.3460 -2.3013 1.8824 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.2069 -4.9360 1.8949 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.6174 -5.2562 1.2176 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.8120 -4.3663 2.8214 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.6056 -2.1766 0.1047 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2039 -3.7356 -1.4737 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9248 -6.1332 -2.2424 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6565 -5.1754 -1.4527 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7628 -2.2674 -2.7245 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5309 1.2375 1.4881 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3494 -1.3960 2.6689 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5621 0.3620 2.5054 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0339 -0.3607 3.2427 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6557 -0.2120 1.4344 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3262 -1.9127 0.2448 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8615 0.7889 -1.1000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2285 1.3429 -1.0730 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7941 3.1261 2.1358 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6435 4.4688 0.9616 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0666 5.2280 0.6343 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6797 5.0178 2.3580 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8330 1.7079 2.6952 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2617 3.1048 3.9905 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1081 1.6508 3.3725 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9098 3.2392 3.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4209 1.7925 -0.2407 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9798 1.3686 -0.6801 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7130 -0.4783 -1.8853 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9495 -1.5899 -0.5290 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7385 -2.7382 -2.1369 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8689 -2.1074 -3.3427 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4573 -2.9903 -1.8418 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1389 -0.7982 -2.5438 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2201 0.1463 -3.7411 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6103 0.9579 -3.1792 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8482 2.6925 -4.0826 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4283 2.7890 -1.4049 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8522 2.7787 -0.4941 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7382 2.6842 1.5270 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1586 1.8566 1.8642 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0927 0.7869 2.9081 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3514 -0.4944 1.1589 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9932 0.8273 1.7125 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0926 -2.3337 -0.9359 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1677 -3.9146 -0.7554 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1725 -2.7621 0.6104 H 0 0 0 0 0 0 0 0 0 0 0 0
16.3367 -7.6443 0.4936 H 0 0 0 0 0 0 0 0 0 0 0 0
16.9689 -2.3184 2.8533 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8960 0.5232 -0.9148 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1770 3.2963 -0.2810 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8374 2.5582 -0.6208 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1818 2.6196 1.0127 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5680 1.4943 0.3560 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4344 3.9510 0.1879 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1537 4.1302 -1.0541 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7446 3.5844 0.6652 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0218 -2.1293 -0.2018 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2471 -1.1933 1.2155 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0885 -0.4260 1.6669 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8406 -0.9406 2.8423 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9880 0.7957 2.3538 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5468 0.3591 1.6087 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6995 -0.4004 -1.0423 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
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
13 12 1 6
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 2 0
18 20 1 0
20 21 1 0
20 22 1 0
13 23 1 0
23 24 1 0
24 25 1 0
24 26 1 0
26 27 1 6
26 28 1 0
28 29 1 0
28 30 1 0
26 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
6 36 1 0
36 37 1 0
37 38 1 0
36 39 1 0
39 40 1 0
39 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
45 47 1 0
47 48 1 0
48 49 1 0
47 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
53 54 1 0
54 55 1 6
54 56 1 0
57 56 1 6
57 58 1 0
58 59 1 0
59 60 1 0
59 61 1 0
61 62 1 0
62 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
65 67 1 0
67 68 1 0
68 69 1 0
69 70 2 0
69 71 1 0
71 72 2 0
72 73 1 0
72 74 1 0
74 75 1 0
74 76 2 0
76 77 1 0
76 78 1 0
78 79 1 0
78 80 2 0
80 81 1 0
67 82 1 0
82 83 1 0
82 84 1 0
61 85 1 0
85 86 1 0
85 87 1 0
57 88 1 0
88 89 1 0
89 90 1 0
90 91 1 0
90 92 1 0
50 93 1 0
93 94 1 0
41 4 1 0
93 43 1 0
16 8 1 0
35 31 1 0
92 52 1 0
15 11 1 0
89 54 1 0
35 13 1 0
87 57 1 0
84 63 1 0
80 71 1 0
1 95 1 0
1 96 1 0
1 97 1 0
3 98 1 0
3 99 1 0
4100 1 1
6101 1 1
8102 1 6
10103 1 0
10104 1 0
11105 1 1
15106 1 6
16107 1 1
20108 1 6
21109 1 0
21110 1 0
21111 1 0
22112 1 0
22113 1 0
22114 1 0
24115 1 1
25116 1 0
25117 1 0
25118 1 0
27119 1 0
28120 1 1
29121 1 0
29122 1 0
29123 1 0
30124 1 0
31125 1 6
33126 1 0
33127 1 0
35128 1 6
36129 1 1
38130 1 0
38131 1 0
38132 1 0
39133 1 1
40134 1 0
41135 1 6
43136 1 6
45137 1 1
46138 1 0
46139 1 0
46140 1 0
47141 1 1
49142 1 0
49143 1 0
49144 1 0
50145 1 6
52146 1 6
53147 1 0
53148 1 0
55149 1 0
55150 1 0
55151 1 0
58152 1 0
58153 1 0
59154 1 6
60155 1 0
61156 1 6
63157 1 6
64158 1 0
64159 1 0
65160 1 1
66161 1 0
67162 1 1
73163 1 0
73164 1 0
73165 1 0
77166 1 0
81167 1 0
82168 1 6
83169 1 0
83170 1 0
83171 1 0
85172 1 1
86173 1 0
86174 1 0
86175 1 0
89176 1 1
90177 1 1
91178 1 0
91179 1 0
91180 1 0
93181 1 1
94182 1 0
M END
3D SDF for NP0003694 (Gavibamycin A3)
Mrv1652307012117473D
182192 0 0 0 0 999 V2000
-2.5229 3.9750 -3.2965 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0364 2.8330 -2.6289 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6424 3.2956 -1.4700 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2717 2.2317 -0.6289 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2625 1.6044 -1.4155 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2345 1.0806 -0.4979 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1444 0.3395 -1.1936 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2838 1.0166 -1.5909 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.4699 0.7140 -2.9296 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4764 -0.6951 -3.1496 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.2178 -1.3411 -2.0064 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.9542 -2.4437 -2.2778 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.0240 -2.4010 -1.3992 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.2040 -1.0868 -1.0036 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.2793 -0.3281 -1.6192 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.5197 0.6460 -0.7347 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.2793 1.7715 -0.4414 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.6353 2.2553 0.7973 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2449 1.6339 1.8068 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.4610 3.4783 0.9649 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.7619 3.7041 2.4099 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.7841 3.1859 0.2373 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8362 -3.1267 -0.2233 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.7994 -2.6265 0.6984 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.4820 -3.2565 2.0179 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.1692 -2.7563 0.1866 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.5902 -1.4647 -0.2566 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.2443 -3.1357 1.1726 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.1658 -4.4899 1.7577 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.4530 -3.1166 0.4160 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.1784 -3.6190 -1.0586 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.6195 -4.8675 -0.8417 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.7013 -5.1128 -1.8286 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.7948 -4.1216 -2.7741 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.2456 -2.9970 -2.0628 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5742 0.4928 0.6754 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3303 -0.5668 1.1683 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7854 -0.4482 2.4413 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1324 0.0530 0.4411 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0696 -1.1417 -0.2895 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3303 1.1634 -0.1376 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2774 1.6242 0.5995 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0563 1.6687 -0.0127 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4192 2.8873 0.0812 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0025 3.1757 1.3818 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5964 4.5621 1.3593 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1295 2.2248 1.7845 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3207 2.8763 1.9388 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9079 2.7394 3.1750 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2325 1.1494 0.6745 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2206 0.2437 0.9017 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2467 0.4773 -0.0564 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3549 -0.6630 -1.0038 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7648 -0.9216 -1.5257 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7376 -2.2431 -2.2552 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2978 0.1201 -2.2240 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5324 0.4398 -1.7476 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6606 0.1701 -2.7287 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6801 1.2907 -2.7025 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1527 2.3251 -3.4902 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9423 1.8002 -1.3226 C 0 0 2 0 0 0 0 0 0 0 0 0
9.8074 0.9940 -0.5880 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9434 1.6989 -0.1628 C 0 0 1 0 0 0 0 0 0 0 0 0
11.1272 1.7480 1.3115 C 0 0 1 0 0 0 0 0 0 0 0 0
11.9066 0.5865 1.8110 C 0 0 1 0 0 0 0 0 0 0 0 0
11.1163 -0.5518 1.7851 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2087 0.3587 1.0879 C 0 0 1 0 0 0 0 0 0 0 0 0
13.5215 -0.9906 0.9050 O 0 0 0 0 0 0 0 0 0 0 0 0
14.6004 -1.6919 1.3945 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3950 -1.0122 2.1119 O 0 0 0 0 0 0 0 0 0 0 0 0
14.8555 -3.0953 1.1345 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9844 -3.7908 0.2948 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7780 -3.1228 -0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2258 -5.1360 -0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1360 -6.0198 -1.0852 Cl 0 0 0 0 0 0 0 0 0 0 0 0
15.3238 -5.7879 0.4844 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5403 -7.1246 0.1461 O 0 0 0 0 0 0 0 0 0 0 0 0
16.1751 -5.1233 1.3023 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5831 -5.9431 1.9604 Cl 0 0 0 0 0 0 0 0 0 0 0 0
15.9355 -3.7655 1.6275 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8479 -3.1844 2.4580 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2235 1.1136 -0.2337 C 0 0 2 0 0 0 0 0 0 0 0 0
13.8812 2.4584 -0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0215 1.2082 -0.8149 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6543 2.0631 -0.5624 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4810 3.5173 -0.1754 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5997 1.8106 -1.4744 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7858 -0.3001 -0.6255 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7099 -1.0860 -0.3450 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0432 -0.4953 0.8960 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0361 -0.2520 2.0046 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4496 0.7291 0.5618 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1677 0.6023 0.5757 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2065 -0.5774 -0.1802 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4361 4.6125 -3.4986 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9247 4.5760 -2.5749 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9757 3.7239 -4.2069 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9179 3.9259 -0.8657 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3951 4.0582 -1.8165 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8355 2.7427 0.1782 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7433 2.0449 -0.2158 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2039 2.1054 -1.4455 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9664 -0.8646 -4.1079 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4492 -1.1042 -3.1681 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5531 -1.5253 -1.1320 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6220 0.1594 -2.5570 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1737 0.1103 0.1473 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0032 4.3405 0.4536 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7152 4.2884 2.4826 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9222 4.2106 2.8910 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0050 2.7276 2.8862 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.5215 3.9994 0.3744 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6153 3.0004 -0.8367 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2457 2.2648 0.6478 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5175 -1.5303 0.8062 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9444 -2.7910 2.8889 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5810 -4.3601 1.9772 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3652 -3.1171 2.1898 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.9606 -1.4925 -1.1709 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.3460 -2.3013 1.8824 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.2069 -4.9360 1.8949 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.6174 -5.2562 1.2176 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.8120 -4.3663 2.8214 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.6056 -2.1766 0.1047 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2039 -3.7356 -1.4737 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9248 -6.1332 -2.2424 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6565 -5.1754 -1.4527 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7628 -2.2674 -2.7245 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5309 1.2375 1.4881 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3494 -1.3960 2.6689 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5621 0.3620 2.5054 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0339 -0.3607 3.2427 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6557 -0.2120 1.4344 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3262 -1.9127 0.2448 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8615 0.7889 -1.1000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2285 1.3429 -1.0730 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7941 3.1261 2.1358 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6435 4.4688 0.9616 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0666 5.2280 0.6343 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6797 5.0178 2.3580 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8330 1.7079 2.6952 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2617 3.1048 3.9905 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1081 1.6508 3.3725 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9098 3.2392 3.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4209 1.7925 -0.2407 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9798 1.3686 -0.6801 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7130 -0.4783 -1.8853 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9495 -1.5899 -0.5290 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7385 -2.7382 -2.1369 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8689 -2.1074 -3.3427 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4573 -2.9903 -1.8418 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1389 -0.7982 -2.5438 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2201 0.1463 -3.7411 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6103 0.9579 -3.1792 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8482 2.6925 -4.0826 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4283 2.7890 -1.4049 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8522 2.7787 -0.4941 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7382 2.6842 1.5270 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1586 1.8566 1.8642 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0927 0.7869 2.9081 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3514 -0.4944 1.1589 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9932 0.8273 1.7125 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0926 -2.3337 -0.9359 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1677 -3.9146 -0.7554 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1725 -2.7621 0.6104 H 0 0 0 0 0 0 0 0 0 0 0 0
16.3367 -7.6443 0.4936 H 0 0 0 0 0 0 0 0 0 0 0 0
16.9689 -2.3184 2.8533 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8960 0.5232 -0.9148 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1770 3.2963 -0.2810 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8374 2.5582 -0.6208 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1818 2.6196 1.0127 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5680 1.4943 0.3560 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4344 3.9510 0.1879 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1537 4.1302 -1.0541 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7446 3.5844 0.6652 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0218 -2.1293 -0.2018 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2471 -1.1933 1.2155 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0885 -0.4260 1.6669 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8406 -0.9406 2.8423 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9880 0.7957 2.3538 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5468 0.3591 1.6087 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6995 -0.4004 -1.0423 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
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
13 12 1 6 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
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
13 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
26 27 1 6 0 0 0
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28 29 1 0 0 0 0
28 30 1 0 0 0 0
26 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
6 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
36 39 1 0 0 0 0
39 40 1 0 0 0 0
39 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
45 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
47 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 6 0 0 0
54 56 1 0 0 0 0
57 56 1 6 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 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
65 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 2 0 0 0 0
69 71 1 0 0 0 0
71 72 2 0 0 0 0
72 73 1 0 0 0 0
72 74 1 0 0 0 0
74 75 1 0 0 0 0
74 76 2 0 0 0 0
76 77 1 0 0 0 0
76 78 1 0 0 0 0
78 79 1 0 0 0 0
78 80 2 0 0 0 0
80 81 1 0 0 0 0
67 82 1 0 0 0 0
82 83 1 0 0 0 0
82 84 1 0 0 0 0
61 85 1 0 0 0 0
85 86 1 0 0 0 0
85 87 1 0 0 0 0
57 88 1 0 0 0 0
88 89 1 0 0 0 0
89 90 1 0 0 0 0
90 91 1 0 0 0 0
90 92 1 0 0 0 0
50 93 1 0 0 0 0
93 94 1 0 0 0 0
41 4 1 0 0 0 0
93 43 1 0 0 0 0
16 8 1 0 0 0 0
35 31 1 0 0 0 0
92 52 1 0 0 0 0
15 11 1 0 0 0 0
89 54 1 0 0 0 0
35 13 1 0 0 0 0
87 57 1 0 0 0 0
84 63 1 0 0 0 0
80 71 1 0 0 0 0
1 95 1 0 0 0 0
1 96 1 0 0 0 0
1 97 1 0 0 0 0
3 98 1 0 0 0 0
3 99 1 0 0 0 0
4100 1 1 0 0 0
6101 1 1 0 0 0
8102 1 6 0 0 0
10103 1 0 0 0 0
10104 1 0 0 0 0
11105 1 1 0 0 0
15106 1 6 0 0 0
16107 1 1 0 0 0
20108 1 6 0 0 0
21109 1 0 0 0 0
21110 1 0 0 0 0
21111 1 0 0 0 0
22112 1 0 0 0 0
22113 1 0 0 0 0
22114 1 0 0 0 0
24115 1 1 0 0 0
25116 1 0 0 0 0
25117 1 0 0 0 0
25118 1 0 0 0 0
27119 1 0 0 0 0
28120 1 1 0 0 0
29121 1 0 0 0 0
29122 1 0 0 0 0
29123 1 0 0 0 0
30124 1 0 0 0 0
31125 1 6 0 0 0
33126 1 0 0 0 0
33127 1 0 0 0 0
35128 1 6 0 0 0
36129 1 1 0 0 0
38130 1 0 0 0 0
38131 1 0 0 0 0
38132 1 0 0 0 0
39133 1 1 0 0 0
40134 1 0 0 0 0
41135 1 6 0 0 0
43136 1 6 0 0 0
45137 1 1 0 0 0
46138 1 0 0 0 0
46139 1 0 0 0 0
46140 1 0 0 0 0
47141 1 1 0 0 0
49142 1 0 0 0 0
49143 1 0 0 0 0
49144 1 0 0 0 0
50145 1 6 0 0 0
52146 1 6 0 0 0
53147 1 0 0 0 0
53148 1 0 0 0 0
55149 1 0 0 0 0
55150 1 0 0 0 0
55151 1 0 0 0 0
58152 1 0 0 0 0
58153 1 0 0 0 0
59154 1 6 0 0 0
60155 1 0 0 0 0
61156 1 6 0 0 0
63157 1 6 0 0 0
64158 1 0 0 0 0
64159 1 0 0 0 0
65160 1 1 0 0 0
66161 1 0 0 0 0
67162 1 1 0 0 0
73163 1 0 0 0 0
73164 1 0 0 0 0
73165 1 0 0 0 0
77166 1 0 0 0 0
81167 1 0 0 0 0
82168 1 6 0 0 0
83169 1 0 0 0 0
83170 1 0 0 0 0
83171 1 0 0 0 0
85172 1 1 0 0 0
86173 1 0 0 0 0
86174 1 0 0 0 0
86175 1 0 0 0 0
89176 1 1 0 0 0
90177 1 1 0 0 0
91178 1 0 0 0 0
91179 1 0 0 0 0
91180 1 0 0 0 0
93181 1 1 0 0 0
94182 1 0 0 0 0
M END
> <DATABASE_ID>
NP0003694
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C(Cl)C(=C(C(=O)O[C@]2([H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[C@@]3([H])[C@]([H])(O[H])C([H])([H])[C@@]4(O[C@@]5([H])[C@]([H])(O[C@]([H])(O[C@@]6([H])[C@]([H])(O[H])[C@@]([H])(O[C@]7([H])[C@]([H])(O[C@@]([H])(O[C@@]8([H])OC([H])([H])[C@]9([H])O[C@]%10(O[C@@]9([H])[C@]8([H])OC(=O)C([H])(C([H])([H])[H])C([H])([H])[H])O[C@]([H])(C([H])([H])[H])[C@](O[H])([C@@]([H])(O[H])C([H])([H])[H])[C@]8([H])OC([H])([H])O[C@]%108[H])[C@@]([H])(OC([H])([H])[H])[C@@]7([H])O[H])C([H])([H])OC([H])([H])[H])O[C@]([H])(C([H])([H])[H])[C@]6([H])OC([H])([H])[H])C([H])([H])[C@]5(O4)C([H])([H])[H])C([H])([H])[H])O[C@]3([H])C([H])([H])[H])O[C@@]2([H])C([H])([H])[H])C(O[H])=C1Cl)C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C60H88Cl2O32/c1-20(2)52(70)86-48-45-31(91-60(92-45)51-50(77-19-78-51)59(72,26(8)63)27(9)90-60)18-76-55(48)88-56-47(75-13)39(68)44(30(82-56)17-73-11)87-54-40(69)46(43(74-12)23(5)81-54)84-33-16-57(10)49(25(7)80-33)93-58(94-57)15-29(65)42(24(6)89-58)83-32-14-28(64)41(22(4)79-32)85-53(71)34-21(3)35(61)38(67)36(62)37(34)66/h20,22-33,39-51,54-56,63-69,72H,14-19H2,1-13H3/t22-,23+,24+,25+,26-,27+,28+,29+,30+,31-,32-,33+,39-,40-,41-,42+,43-,44+,45+,46-,47-,48-,49-,50+,51-,54+,55+,56-,57+,58-,59+,60+/m0/s1
> <INCHI_KEY>
WWSKIAYQZBVDBA-UHFFFAOYSA-N
> <FORMULA>
C60H88Cl2O32
> <MOLECULAR_WEIGHT>
1392.23
> <EXACT_MASS>
1390.4635761
> <JCHEM_ACCEPTOR_COUNT>
30
> <JCHEM_ATOM_COUNT>
182
> <JCHEM_AVERAGE_POLARIZABILITY>
139.58808801647018
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4R,6S)-6-[(2S,3aS,4R,4'R,5'S,6R,6'R,7aR)-6-{[(2R,3S,4S,5S,6R)-2-{[(2R,3S,4S,5S,6S)-6-[(2R,3aS,3'aS,6R,6'R,7S,7'R,7aR,7'aR)-7'-[(1S)-1-hydroxyethyl]-6'-methyl-7-[(2-methylpropanoyl)oxy]-octahydro-2'H,3aH-2,4'-spirobi[[1,3]dioxolo[4,5-c]pyran]-7'-oloxy]-4-hydroxy-5-methoxy-2-(methoxymethyl)oxan-3-yl]oxy}-3-hydroxy-5-methoxy-6-methyloxan-4-yl]oxy}-4,6',7a-trimethyl-tetrahydro-3aH-spiro[[1,3]dioxolo[4,5-c]pyran-2,2'-oxane]-4'-oloxy]-4-hydroxy-2-methyloxan-3-yl 3,5-dichloro-2,4-dihydroxy-6-methylbenzoate
> <JCHEM_LOGP>
3.441477123000001
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
11
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
8.564557874640672
> <JCHEM_PKA_STRONGEST_ACIDIC>
5.882211109358924
> <JCHEM_PKA_STRONGEST_BASIC>
-3.1968238023828723
> <JCHEM_POLAR_SURFACE_AREA>
399.04
> <JCHEM_REFRACTIVITY>
308.4924
> <JCHEM_ROTATABLE_BOND_COUNT>
19
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,6S)-6-[(2S,3aS,4R,4'R,5'S,6R,6'R,7aR)-6-{[(2R,3S,4S,5S,6R)-2-{[(2R,3S,4S,5S,6S)-6-[(2R,3aS,3'aS,6R,6'R,7S,7'R,7aR,7'aR)-7'-[(1S)-1-hydroxyethyl]-6'-methyl-7-[(2-methylpropanoyl)oxy]-octahydro-3aH-2,4'-spirobi[[1,3]dioxolo[4,5-c]pyran]-7'-oloxy]-4-hydroxy-5-methoxy-2-(methoxymethyl)oxan-3-yl]oxy}-3-hydroxy-5-methoxy-6-methyloxan-4-yl]oxy}-4,6',7a-trimethyl-tetrahydrospiro[[1,3]dioxolo[4,5-c]pyran-2,2'-oxane]-4'-oloxy]-4-hydroxy-2-methyloxan-3-yl 3,5-dichloro-2,4-dihydroxy-6-methylbenzoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0003694 (Gavibamycin A3)
RDKit 3D
182192 0 0 0 0 0 0 0 0999 V2000
-2.5229 3.9750 -3.2965 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0364 2.8330 -2.6289 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6424 3.2956 -1.4700 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2717 2.2317 -0.6289 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2625 1.6044 -1.4155 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2345 1.0806 -0.4979 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1444 0.3395 -1.1936 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2838 1.0166 -1.5909 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.4699 0.7140 -2.9296 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4764 -0.6951 -3.1496 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2178 -1.3411 -2.0064 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.9542 -2.4437 -2.2778 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.0240 -2.4010 -1.3992 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.2040 -1.0868 -1.0036 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.2793 -0.3281 -1.6192 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.5197 0.6460 -0.7347 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.2793 1.7715 -0.4414 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.6353 2.2553 0.7973 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2449 1.6339 1.8068 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.4610 3.4783 0.9649 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.7619 3.7041 2.4099 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.7841 3.1859 0.2373 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8362 -3.1267 -0.2233 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.7994 -2.6265 0.6984 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.4820 -3.2565 2.0179 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.1692 -2.7563 0.1866 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.5902 -1.4647 -0.2566 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.2443 -3.1357 1.1726 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.1658 -4.4899 1.7577 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.4530 -3.1166 0.4160 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.1784 -3.6190 -1.0586 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.6195 -4.8675 -0.8417 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.7013 -5.1128 -1.8286 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7948 -4.1216 -2.7741 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.2456 -2.9970 -2.0628 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5742 0.4928 0.6754 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3303 -0.5668 1.1683 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7854 -0.4482 2.4413 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1324 0.0530 0.4411 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0696 -1.1417 -0.2895 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3303 1.1634 -0.1376 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2774 1.6242 0.5995 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0563 1.6687 -0.0127 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4192 2.8873 0.0812 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0025 3.1757 1.3818 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5964 4.5621 1.3593 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1295 2.2248 1.7845 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3207 2.8763 1.9388 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9079 2.7394 3.1750 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0003694 (Gavibamycin A3)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 -2.523 3.975 -3.297 0.00 0.00 C+0 HETATM 2 O UNK 0 -3.036 2.833 -2.629 0.00 0.00 O+0 HETATM 3 C UNK 0 -3.642 3.296 -1.470 0.00 0.00 C+0 HETATM 4 C UNK 0 -4.272 2.232 -0.629 0.00 0.00 C+0 HETATM 5 O UNK 0 -5.263 1.604 -1.416 0.00 0.00 O+0 HETATM 6 C UNK 0 -6.234 1.081 -0.498 0.00 0.00 C+0 HETATM 7 O UNK 0 -7.144 0.340 -1.194 0.00 0.00 O+0 HETATM 8 C UNK 0 -8.284 1.017 -1.591 0.00 0.00 C+0 HETATM 9 O UNK 0 -8.470 0.714 -2.930 0.00 0.00 O+0 HETATM 10 C UNK 0 -8.476 -0.695 -3.150 0.00 0.00 C+0 HETATM 11 C UNK 0 -9.218 -1.341 -2.006 0.00 0.00 C+0 HETATM 12 O UNK 0 -9.954 -2.444 -2.278 0.00 0.00 O+0 HETATM 13 C UNK 0 -11.024 -2.401 -1.399 0.00 0.00 C+0 HETATM 14 O UNK 0 -11.204 -1.087 -1.004 0.00 0.00 O+0 HETATM 15 C UNK 0 -10.279 -0.328 -1.619 0.00 0.00 C+0 HETATM 16 C UNK 0 -9.520 0.646 -0.735 0.00 0.00 C+0 HETATM 17 O UNK 0 -10.279 1.772 -0.441 0.00 0.00 O+0 HETATM 18 C UNK 0 -10.635 2.255 0.797 0.00 0.00 C+0 HETATM 19 O UNK 0 -10.245 1.634 1.807 0.00 0.00 O+0 HETATM 20 C UNK 0 -11.461 3.478 0.965 0.00 0.00 C+0 HETATM 21 C UNK 0 -11.762 3.704 2.410 0.00 0.00 C+0 HETATM 22 C UNK 0 -12.784 3.186 0.237 0.00 0.00 C+0 HETATM 23 O UNK 0 -10.836 -3.127 -0.223 0.00 0.00 O+0 HETATM 24 C UNK 0 -11.799 -2.627 0.698 0.00 0.00 C+0 HETATM 25 C UNK 0 -11.482 -3.256 2.018 0.00 0.00 C+0 HETATM 26 C UNK 0 -13.169 -2.756 0.187 0.00 0.00 C+0 HETATM 27 O UNK 0 -13.590 -1.465 -0.257 0.00 0.00 O+0 HETATM 28 C UNK 0 -14.244 -3.136 1.173 0.00 0.00 C+0 HETATM 29 C UNK 0 -14.166 -4.490 1.758 0.00 0.00 C+0 HETATM 30 O UNK 0 -15.453 -3.117 0.416 0.00 0.00 O+0 HETATM 31 C UNK 0 -13.178 -3.619 -1.059 0.00 0.00 C+0 HETATM 32 O UNK 0 -12.620 -4.867 -0.842 0.00 0.00 O+0 HETATM 33 C UNK 0 -11.701 -5.113 -1.829 0.00 0.00 C+0 HETATM 34 O UNK 0 -11.795 -4.122 -2.774 0.00 0.00 O+0 HETATM 35 C UNK 0 -12.246 -2.997 -2.063 0.00 0.00 C+0 HETATM 36 C UNK 0 -5.574 0.493 0.675 0.00 0.00 C+0 HETATM 37 O UNK 0 -6.330 -0.567 1.168 0.00 0.00 O+0 HETATM 38 C UNK 0 -6.785 -0.448 2.441 0.00 0.00 C+0 HETATM 39 C UNK 0 -4.132 0.053 0.441 0.00 0.00 C+0 HETATM 40 O UNK 0 -4.070 -1.142 -0.290 0.00 0.00 O+0 HETATM 41 C UNK 0 -3.330 1.163 -0.138 0.00 0.00 C+0 HETATM 42 O UNK 0 -2.277 1.624 0.600 0.00 0.00 O+0 HETATM 43 C UNK 0 -1.056 1.669 -0.013 0.00 0.00 C+0 HETATM 44 O UNK 0 -0.419 2.887 0.081 0.00 0.00 O+0 HETATM 45 C UNK 0 0.003 3.176 1.382 0.00 0.00 C+0 HETATM 46 C UNK 0 0.596 4.562 1.359 0.00 0.00 C+0 HETATM 47 C UNK 0 1.129 2.225 1.785 0.00 0.00 C+0 HETATM 48 O UNK 0 2.321 2.876 1.939 0.00 0.00 O+0 HETATM 49 C UNK 0 2.908 2.739 3.175 0.00 0.00 C+0 HETATM 50 C UNK 0 1.232 1.149 0.675 0.00 0.00 C+0 HETATM 51 O UNK 0 2.221 0.244 0.902 0.00 0.00 O+0 HETATM 52 C UNK 0 3.247 0.477 -0.056 0.00 0.00 C+0 HETATM 53 C UNK 0 3.355 -0.663 -1.004 0.00 0.00 C+0 HETATM 54 C UNK 0 4.765 -0.922 -1.526 0.00 0.00 C+0 HETATM 55 C UNK 0 4.738 -2.243 -2.255 0.00 0.00 C+0 HETATM 56 O UNK 0 5.298 0.120 -2.224 0.00 0.00 O+0 HETATM 57 C UNK 0 6.532 0.440 -1.748 0.00 0.00 C+0 HETATM 58 C UNK 0 7.661 0.170 -2.729 0.00 0.00 C+0 HETATM 59 C UNK 0 8.680 1.291 -2.703 0.00 0.00 C+0 HETATM 60 O UNK 0 8.153 2.325 -3.490 0.00 0.00 O+0 HETATM 61 C UNK 0 8.942 1.800 -1.323 0.00 0.00 C+0 HETATM 62 O UNK 0 9.807 0.994 -0.588 0.00 0.00 O+0 HETATM 63 C UNK 0 10.943 1.699 -0.163 0.00 0.00 C+0 HETATM 64 C UNK 0 11.127 1.748 1.312 0.00 0.00 C+0 HETATM 65 C UNK 0 11.907 0.587 1.811 0.00 0.00 C+0 HETATM 66 O UNK 0 11.116 -0.552 1.785 0.00 0.00 O+0 HETATM 67 C UNK 0 13.209 0.359 1.088 0.00 0.00 C+0 HETATM 68 O UNK 0 13.521 -0.991 0.905 0.00 0.00 O+0 HETATM 69 C UNK 0 14.600 -1.692 1.395 0.00 0.00 C+0 HETATM 70 O UNK 0 15.395 -1.012 2.112 0.00 0.00 O+0 HETATM 71 C UNK 0 14.855 -3.095 1.135 0.00 0.00 C+0 HETATM 72 C UNK 0 13.984 -3.791 0.295 0.00 0.00 C+0 HETATM 73 C UNK 0 12.778 -3.123 -0.250 0.00 0.00 C+0 HETATM 74 C UNK 0 14.226 -5.136 -0.026 0.00 0.00 C+0 HETATM 75 Cl UNK 0 13.136 -6.020 -1.085 0.00 0.00 Cl+0 HETATM 76 C UNK 0 15.324 -5.788 0.484 0.00 0.00 C+0 HETATM 77 O UNK 0 15.540 -7.125 0.146 0.00 0.00 O+0 HETATM 78 C UNK 0 16.175 -5.123 1.302 0.00 0.00 C+0 HETATM 79 Cl UNK 0 17.583 -5.943 1.960 0.00 0.00 Cl+0 HETATM 80 C UNK 0 15.935 -3.765 1.628 0.00 0.00 C+0 HETATM 81 O UNK 0 16.848 -3.184 2.458 0.00 0.00 O+0 HETATM 82 C UNK 0 13.223 1.114 -0.234 0.00 0.00 C+0 HETATM 83 C UNK 0 13.881 2.458 -0.055 0.00 0.00 C+0 HETATM 84 O UNK 0 12.021 1.208 -0.815 0.00 0.00 O+0 HETATM 85 C UNK 0 7.654 2.063 -0.562 0.00 0.00 C+0 HETATM 86 C UNK 0 7.481 3.517 -0.175 0.00 0.00 C+0 HETATM 87 O UNK 0 6.600 1.811 -1.474 0.00 0.00 O+0 HETATM 88 O UNK 0 6.786 -0.300 -0.626 0.00 0.00 O+0 HETATM 89 C UNK 0 5.710 -1.086 -0.345 0.00 0.00 C+0 HETATM 90 C UNK 0 5.043 -0.495 0.896 0.00 0.00 C+0 HETATM 91 C UNK 0 6.036 -0.252 2.005 0.00 0.00 C+0 HETATM 92 O UNK 0 4.450 0.729 0.562 0.00 0.00 O+0 HETATM 93 C UNK 0 -0.168 0.602 0.576 0.00 0.00 C+0 HETATM 94 O UNK 0 -0.207 -0.577 -0.180 0.00 0.00 O+0 HETATM 95 H UNK 0 -3.436 4.612 -3.499 0.00 0.00 H+0 HETATM 96 H UNK 0 -1.925 4.576 -2.575 0.00 0.00 H+0 HETATM 97 H UNK 0 -1.976 3.724 -4.207 0.00 0.00 H+0 HETATM 98 H UNK 0 -2.918 3.926 -0.866 0.00 0.00 H+0 HETATM 99 H UNK 0 -4.395 4.058 -1.817 0.00 0.00 H+0 HETATM 100 H UNK 0 -4.835 2.743 0.178 0.00 0.00 H+0 HETATM 101 H UNK 0 -6.743 2.045 -0.216 0.00 0.00 H+0 HETATM 102 H UNK 0 -8.204 2.105 -1.446 0.00 0.00 H+0 HETATM 103 H UNK 0 -8.966 -0.865 -4.108 0.00 0.00 H+0 HETATM 104 H UNK 0 -7.449 -1.104 -3.168 0.00 0.00 H+0 HETATM 105 H UNK 0 -8.553 -1.525 -1.132 0.00 0.00 H+0 HETATM 106 H UNK 0 -10.622 0.159 -2.557 0.00 0.00 H+0 HETATM 107 H UNK 0 -9.174 0.110 0.147 0.00 0.00 H+0 HETATM 108 H UNK 0 -11.003 4.340 0.454 0.00 0.00 H+0 HETATM 109 H UNK 0 -12.715 4.288 2.483 0.00 0.00 H+0 HETATM 110 H UNK 0 -10.922 4.211 2.891 0.00 0.00 H+0 HETATM 111 H UNK 0 -12.005 2.728 2.886 0.00 0.00 H+0 HETATM 112 H UNK 0 -13.521 3.999 0.374 0.00 0.00 H+0 HETATM 113 H UNK 0 -12.615 3.000 -0.837 0.00 0.00 H+0 HETATM 114 H UNK 0 -13.246 2.265 0.648 0.00 0.00 H+0 HETATM 115 H UNK 0 -11.518 -1.530 0.806 0.00 0.00 H+0 HETATM 116 H UNK 0 -11.944 -2.791 2.889 0.00 0.00 H+0 HETATM 117 H UNK 0 -11.581 -4.360 1.977 0.00 0.00 H+0 HETATM 118 H UNK 0 -10.365 -3.117 2.190 0.00 0.00 H+0 HETATM 119 H UNK 0 -13.961 -1.492 -1.171 0.00 0.00 H+0 HETATM 120 H UNK 0 -14.346 -2.301 1.882 0.00 0.00 H+0 HETATM 121 H UNK 0 -15.207 -4.936 1.895 0.00 0.00 H+0 HETATM 122 H UNK 0 -13.617 -5.256 1.218 0.00 0.00 H+0 HETATM 123 H UNK 0 -13.812 -4.366 2.821 0.00 0.00 H+0 HETATM 124 H UNK 0 -15.606 -2.177 0.105 0.00 0.00 H+0 HETATM 125 H UNK 0 -14.204 -3.736 -1.474 0.00 0.00 H+0 HETATM 126 H UNK 0 -11.925 -6.133 -2.242 0.00 0.00 H+0 HETATM 127 H UNK 0 -10.656 -5.175 -1.453 0.00 0.00 H+0 HETATM 128 H UNK 0 -12.763 -2.267 -2.724 0.00 0.00 H+0 HETATM 129 H UNK 0 -5.531 1.238 1.488 0.00 0.00 H+0 HETATM 130 H UNK 0 -7.349 -1.396 2.669 0.00 0.00 H+0 HETATM 131 H UNK 0 -7.562 0.362 2.505 0.00 0.00 H+0 HETATM 132 H UNK 0 -6.034 -0.361 3.243 0.00 0.00 H+0 HETATM 133 H UNK 0 -3.656 -0.212 1.434 0.00 0.00 H+0 HETATM 134 H UNK 0 -4.326 -1.913 0.245 0.00 0.00 H+0 HETATM 135 H UNK 0 -2.861 0.789 -1.100 0.00 0.00 H+0 HETATM 136 H UNK 0 -1.228 1.343 -1.073 0.00 0.00 H+0 HETATM 137 H UNK 0 -0.794 3.126 2.136 0.00 0.00 H+0 HETATM 138 H UNK 0 1.644 4.469 0.962 0.00 0.00 H+0 HETATM 139 H UNK 0 0.067 5.228 0.634 0.00 0.00 H+0 HETATM 140 H UNK 0 0.680 5.018 2.358 0.00 0.00 H+0 HETATM 141 H UNK 0 0.833 1.708 2.695 0.00 0.00 H+0 HETATM 142 H UNK 0 2.262 3.105 3.990 0.00 0.00 H+0 HETATM 143 H UNK 0 3.108 1.651 3.373 0.00 0.00 H+0 HETATM 144 H UNK 0 3.910 3.239 3.201 0.00 0.00 H+0 HETATM 145 H UNK 0 1.421 1.793 -0.241 0.00 0.00 H+0 HETATM 146 H UNK 0 2.980 1.369 -0.680 0.00 0.00 H+0 HETATM 147 H UNK 0 2.713 -0.478 -1.885 0.00 0.00 H+0 HETATM 148 H UNK 0 2.950 -1.590 -0.529 0.00 0.00 H+0 HETATM 149 H UNK 0 3.739 -2.738 -2.137 0.00 0.00 H+0 HETATM 150 H UNK 0 4.869 -2.107 -3.343 0.00 0.00 H+0 HETATM 151 H UNK 0 5.457 -2.990 -1.842 0.00 0.00 H+0 HETATM 152 H UNK 0 8.139 -0.798 -2.544 0.00 0.00 H+0 HETATM 153 H UNK 0 7.220 0.146 -3.741 0.00 0.00 H+0 HETATM 154 H UNK 0 9.610 0.958 -3.179 0.00 0.00 H+0 HETATM 155 H UNK 0 8.848 2.692 -4.083 0.00 0.00 H+0 HETATM 156 H UNK 0 9.428 2.789 -1.405 0.00 0.00 H+0 HETATM 157 H UNK 0 10.852 2.779 -0.494 0.00 0.00 H+0 HETATM 158 H UNK 0 11.738 2.684 1.527 0.00 0.00 H+0 HETATM 159 H UNK 0 10.159 1.857 1.864 0.00 0.00 H+0 HETATM 160 H UNK 0 12.093 0.787 2.908 0.00 0.00 H+0 HETATM 161 H UNK 0 10.351 -0.494 1.159 0.00 0.00 H+0 HETATM 162 H UNK 0 13.993 0.827 1.712 0.00 0.00 H+0 HETATM 163 H UNK 0 13.093 -2.334 -0.936 0.00 0.00 H+0 HETATM 164 H UNK 0 12.168 -3.915 -0.755 0.00 0.00 H+0 HETATM 165 H UNK 0 12.172 -2.762 0.610 0.00 0.00 H+0 HETATM 166 H UNK 0 16.337 -7.644 0.494 0.00 0.00 H+0 HETATM 167 H UNK 0 16.969 -2.318 2.853 0.00 0.00 H+0 HETATM 168 H UNK 0 13.896 0.523 -0.915 0.00 0.00 H+0 HETATM 169 H UNK 0 13.177 3.296 -0.281 0.00 0.00 H+0 HETATM 170 H UNK 0 14.837 2.558 -0.621 0.00 0.00 H+0 HETATM 171 H UNK 0 14.182 2.620 1.013 0.00 0.00 H+0 HETATM 172 H UNK 0 7.568 1.494 0.356 0.00 0.00 H+0 HETATM 173 H UNK 0 8.434 3.951 0.188 0.00 0.00 H+0 HETATM 174 H UNK 0 7.154 4.130 -1.054 0.00 0.00 H+0 HETATM 175 H UNK 0 6.745 3.584 0.665 0.00 0.00 H+0 HETATM 176 H UNK 0 6.022 -2.129 -0.202 0.00 0.00 H+0 HETATM 177 H UNK 0 4.247 -1.193 1.216 0.00 0.00 H+0 HETATM 178 H UNK 0 7.088 -0.426 1.667 0.00 0.00 H+0 HETATM 179 H UNK 0 5.841 -0.941 2.842 0.00 0.00 H+0 HETATM 180 H UNK 0 5.988 0.796 2.354 0.00 0.00 H+0 HETATM 181 H UNK 0 -0.547 0.359 1.609 0.00 0.00 H+0 HETATM 182 H UNK 0 -0.700 -0.400 -1.042 0.00 0.00 H+0 CONECT 1 2 95 96 97 CONECT 2 1 3 CONECT 3 2 4 98 99 CONECT 4 3 5 41 100 CONECT 5 4 6 CONECT 6 5 7 36 101 CONECT 7 6 8 CONECT 8 7 9 16 102 CONECT 9 8 10 CONECT 10 9 11 103 104 CONECT 11 10 12 15 105 CONECT 12 11 13 CONECT 13 12 14 23 35 CONECT 14 13 15 CONECT 15 14 16 11 106 CONECT 16 15 17 8 107 CONECT 17 16 18 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 22 108 CONECT 21 20 109 110 111 CONECT 22 20 112 113 114 CONECT 23 13 24 CONECT 24 23 25 26 115 CONECT 25 24 116 117 118 CONECT 26 24 27 28 31 CONECT 27 26 119 CONECT 28 26 29 30 120 CONECT 29 28 121 122 123 CONECT 30 28 124 CONECT 31 26 32 35 125 CONECT 32 31 33 CONECT 33 32 34 126 127 CONECT 34 33 35 CONECT 35 34 31 13 128 CONECT 36 6 37 39 129 CONECT 37 36 38 CONECT 38 37 130 131 132 CONECT 39 36 40 41 133 CONECT 40 39 134 CONECT 41 39 42 4 135 CONECT 42 41 43 CONECT 43 42 44 93 136 CONECT 44 43 45 CONECT 45 44 46 47 137 CONECT 46 45 138 139 140 CONECT 47 45 48 50 141 CONECT 48 47 49 CONECT 49 48 142 143 144 CONECT 50 47 51 93 145 CONECT 51 50 52 CONECT 52 51 53 92 146 CONECT 53 52 54 147 148 CONECT 54 53 55 56 89 CONECT 55 54 149 150 151 CONECT 56 54 57 CONECT 57 56 58 88 87 CONECT 58 57 59 152 153 CONECT 59 58 60 61 154 CONECT 60 59 155 CONECT 61 59 62 85 156 CONECT 62 61 63 CONECT 63 62 64 84 157 CONECT 64 63 65 158 159 CONECT 65 64 66 67 160 CONECT 66 65 161 CONECT 67 65 68 82 162 CONECT 68 67 69 CONECT 69 68 70 71 CONECT 70 69 CONECT 71 69 72 80 CONECT 72 71 73 74 CONECT 73 72 163 164 165 CONECT 74 72 75 76 CONECT 75 74 CONECT 76 74 77 78 CONECT 77 76 166 CONECT 78 76 79 80 CONECT 79 78 CONECT 80 78 81 71 CONECT 81 80 167 CONECT 82 67 83 84 168 CONECT 83 82 169 170 171 CONECT 84 82 63 CONECT 85 61 86 87 172 CONECT 86 85 173 174 175 CONECT 87 85 57 CONECT 88 57 89 CONECT 89 88 90 54 176 CONECT 90 89 91 92 177 CONECT 91 90 178 179 180 CONECT 92 90 52 CONECT 93 50 94 43 181 CONECT 94 93 182 CONECT 95 1 CONECT 96 1 CONECT 97 1 CONECT 98 3 CONECT 99 3 CONECT 100 4 CONECT 101 6 CONECT 102 8 CONECT 103 10 CONECT 104 10 CONECT 105 11 CONECT 106 15 CONECT 107 16 CONECT 108 20 CONECT 109 21 CONECT 110 21 CONECT 111 21 CONECT 112 22 CONECT 113 22 CONECT 114 22 CONECT 115 24 CONECT 116 25 CONECT 117 25 CONECT 118 25 CONECT 119 27 CONECT 120 28 CONECT 121 29 CONECT 122 29 CONECT 123 29 CONECT 124 30 CONECT 125 31 CONECT 126 33 CONECT 127 33 CONECT 128 35 CONECT 129 36 CONECT 130 38 CONECT 131 38 CONECT 132 38 CONECT 133 39 CONECT 134 40 CONECT 135 41 CONECT 136 43 CONECT 137 45 CONECT 138 46 CONECT 139 46 CONECT 140 46 CONECT 141 47 CONECT 142 49 CONECT 143 49 CONECT 144 49 CONECT 145 50 CONECT 146 52 CONECT 147 53 CONECT 148 53 CONECT 149 55 CONECT 150 55 CONECT 151 55 CONECT 152 58 CONECT 153 58 CONECT 154 59 CONECT 155 60 CONECT 156 61 CONECT 157 63 CONECT 158 64 CONECT 159 64 CONECT 160 65 CONECT 161 66 CONECT 162 67 CONECT 163 73 CONECT 164 73 CONECT 165 73 CONECT 166 77 CONECT 167 81 CONECT 168 82 CONECT 169 83 CONECT 170 83 CONECT 171 83 CONECT 172 85 CONECT 173 86 CONECT 174 86 CONECT 175 86 CONECT 176 89 CONECT 177 90 CONECT 178 91 CONECT 179 91 CONECT 180 91 CONECT 181 93 CONECT 182 94 MASTER 0 0 0 0 0 0 0 0 182 0 384 0 END SMILES for NP0003694 (Gavibamycin A3)[H]OC1=C(Cl)C(=C(C(=O)O[C@]2([H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[C@@]3([H])[C@]([H])(O[H])C([H])([H])[C@@]4(O[C@@]5([H])[C@]([H])(O[C@]([H])(O[C@@]6([H])[C@]([H])(O[H])[C@@]([H])(O[C@]7([H])[C@]([H])(O[C@@]([H])(O[C@@]8([H])OC([H])([H])[C@]9([H])O[C@]%10(O[C@@]9([H])[C@]8([H])OC(=O)C([H])(C([H])([H])[H])C([H])([H])[H])O[C@]([H])(C([H])([H])[H])[C@](O[H])([C@@]([H])(O[H])C([H])([H])[H])[C@]8([H])OC([H])([H])O[C@]%108[H])[C@@]([H])(OC([H])([H])[H])[C@@]7([H])O[H])C([H])([H])OC([H])([H])[H])O[C@]([H])(C([H])([H])[H])[C@]6([H])OC([H])([H])[H])C([H])([H])[C@]5(O4)C([H])([H])[H])C([H])([H])[H])O[C@]3([H])C([H])([H])[H])O[C@@]2([H])C([H])([H])[H])C(O[H])=C1Cl)C([H])([H])[H] INCHI for NP0003694 (Gavibamycin A3)InChI=1S/C60H88Cl2O32/c1-20(2)52(70)86-48-45-31(91-60(92-45)51-50(77-19-78-51)59(72,26(8)63)27(9)90-60)18-76-55(48)88-56-47(75-13)39(68)44(30(82-56)17-73-11)87-54-40(69)46(43(74-12)23(5)81-54)84-33-16-57(10)49(25(7)80-33)93-58(94-57)15-29(65)42(24(6)89-58)83-32-14-28(64)41(22(4)79-32)85-53(71)34-21(3)35(61)38(67)36(62)37(34)66/h20,22-33,39-51,54-56,63-69,72H,14-19H2,1-13H3/t22-,23+,24+,25+,26-,27+,28+,29+,30+,31-,32-,33+,39-,40-,41-,42+,43-,44+,45+,46-,47-,48-,49-,50+,51-,54+,55+,56-,57+,58-,59+,60+/m0/s1 3D Structure for NP0003694 (Gavibamycin A3) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C60H88Cl2O32 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1392.2300 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1390.46358 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R,4R,6S)-6-[(2S,3aS,4R,4'R,5'S,6R,6'R,7aR)-6-{[(2R,3S,4S,5S,6R)-2-{[(2R,3S,4S,5S,6S)-6-[(2R,3aS,3'aS,6R,6'R,7S,7'R,7aR,7'aR)-7'-[(1S)-1-hydroxyethyl]-6'-methyl-7-[(2-methylpropanoyl)oxy]-octahydro-2'H,3aH-2,4'-spirobi[[1,3]dioxolo[4,5-c]pyran]-7'-oloxy]-4-hydroxy-5-methoxy-2-(methoxymethyl)oxan-3-yl]oxy}-3-hydroxy-5-methoxy-6-methyloxan-4-yl]oxy}-4,6',7a-trimethyl-tetrahydro-3aH-spiro[[1,3]dioxolo[4,5-c]pyran-2,2'-oxane]-4'-oloxy]-4-hydroxy-2-methyloxan-3-yl 3,5-dichloro-2,4-dihydroxy-6-methylbenzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3R,4R,6S)-6-[(2S,3aS,4R,4'R,5'S,6R,6'R,7aR)-6-{[(2R,3S,4S,5S,6R)-2-{[(2R,3S,4S,5S,6S)-6-[(2R,3aS,3'aS,6R,6'R,7S,7'R,7aR,7'aR)-7'-[(1S)-1-hydroxyethyl]-6'-methyl-7-[(2-methylpropanoyl)oxy]-octahydro-3aH-2,4'-spirobi[[1,3]dioxolo[4,5-c]pyran]-7'-oloxy]-4-hydroxy-5-methoxy-2-(methoxymethyl)oxan-3-yl]oxy}-3-hydroxy-5-methoxy-6-methyloxan-4-yl]oxy}-4,6',7a-trimethyl-tetrahydrospiro[[1,3]dioxolo[4,5-c]pyran-2,2'-oxane]-4'-oloxy]-4-hydroxy-2-methyloxan-3-yl 3,5-dichloro-2,4-dihydroxy-6-methylbenzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | COCC1OC(OC2OCC3OC4(OC3C2OC(=O)C(C)C)OC(C)C(O)(C(C)O)C2OCOC42)C(OC)C(O)C1OC1OC(C)C(OC)C(OC2CC3(C)OC4(CC(O)C(OC5CC(O)C(OC(=O)C6=C(C)C(Cl)=C(O)C(Cl)=C6O)C(C)O5)C(C)O4)OC3C(C)O2)C1O | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C60H88Cl2O32/c1-20(2)52(70)86-48-45-31(91-60(92-45)51-50(77-19-78-51)59(72,26(8)63)27(9)90-60)18-76-55(48)88-56-47(75-13)39(68)44(30(82-56)17-73-11)87-54-40(69)46(43(74-12)23(5)81-54)84-33-16-57(10)49(25(7)80-33)93-58(94-57)15-29(65)42(24(6)89-58)83-32-14-28(64)41(22(4)79-32)85-53(71)34-21(3)35(61)38(67)36(62)37(34)66/h20,22-33,39-51,54-56,63-69,72H,14-19H2,1-13H3 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | WWSKIAYQZBVDBA-UHFFFAOYSA-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 | NPA018490 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78443680 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 85053916 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
