Showing NP-Card for Nosokomycin D (NP0009038)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 06:30:10 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:02:08 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0009038 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Nosokomycin D | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Nosokomycin D is found in Streptomyces. Based on a literature review very few articles have been published on Nosokomycin D. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0009038 (Nosokomycin D)
Mrv1652307012120303D
185188 0 0 0 0 999 V2000
13.2689 -1.4428 -3.2474 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4411 -0.2224 -3.7088 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6576 0.5321 -3.2510 C 0 0 1 0 0 0 0 0 0 0 0 0
15.6051 -0.2785 -2.5064 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0152 0.0007 -1.2939 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5001 1.1963 -0.6231 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0254 -0.8664 -0.6100 C 0 0 1 0 0 0 0 0 0 0 0 0
16.4603 -1.4255 0.6591 C 0 0 1 0 0 0 0 0 0 0 0 0
17.4654 -2.3119 1.3184 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9221 -2.0344 2.5060 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4796 -0.8332 3.2757 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9368 -2.9451 3.1281 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5322 0.3533 -4.7122 C 0 0 2 0 0 0 0 0 0 0 0 0
11.7157 1.4985 -4.2845 C 0 0 1 0 0 0 0 0 0 0 0 0
10.6888 1.2555 -3.2170 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9774 2.5997 -2.9770 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2452 0.8189 -1.8963 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6690 0.2849 -3.7445 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6140 0.0274 -2.7494 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3348 0.2966 -3.0438 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2261 0.0576 -2.0894 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4502 1.2748 -1.7467 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1153 2.4365 -1.0555 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1691 1.4149 -2.0102 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3201 0.4170 -2.6733 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2464 -0.0485 -1.9625 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3039 0.8952 -1.6009 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1146 0.9000 -0.1250 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1478 1.8022 0.3329 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0159 1.7978 1.9893 P 0 0 1 0 0 5 0 0 0 0 0 0
1.2118 1.0458 2.5400 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2045 3.4148 2.5209 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4251 1.2002 2.6102 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2191 -0.1439 2.9269 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4608 -0.1455 4.0999 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2972 -0.0436 5.1778 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6359 0.4228 6.4021 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7485 0.7331 6.4253 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2916 0.5566 7.4589 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8943 -1.4406 5.3516 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8674 -2.5283 5.2654 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5968 -1.4702 6.5336 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8806 -1.5819 4.1946 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1626 -2.9724 4.0733 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4007 -3.5079 4.4664 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7140 -4.8820 4.3652 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2246 -2.6694 4.9208 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4077 -1.0150 2.8995 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5059 -0.3170 2.3587 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8980 -0.7662 1.1023 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0404 0.2752 0.2669 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2425 0.7979 -0.0543 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0543 2.3489 -0.0293 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2972 2.8791 -0.3550 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4334 0.5357 0.7764 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4386 -0.0480 0.0116 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6759 0.5864 0.1076 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.5397 -0.2249 0.8800 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.8175 0.3591 0.8758 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.4922 -0.2438 2.0982 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4328 -0.1123 -0.4251 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.7204 0.2367 -0.6479 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.7042 -0.7197 -0.5800 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.2474 -1.0829 -1.7726 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.2692 -0.3097 -2.2685 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.8844 0.5929 -3.3719 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.8421 1.4407 -3.9745 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.7113 0.6173 -3.7846 O 0 0 0 0 0 0 0 0 0 0 0 0
-16.0155 0.4200 -1.1699 C 0 0 1 0 0 0 0 0 0 0 0 0
-17.3065 0.7375 -1.5443 O 0 0 0 0 0 0 0 0 0 0 0 0
-16.0408 -0.3730 0.0975 C 0 0 2 0 0 0 0 0 0 0 0 0
-16.7622 0.2969 1.0871 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.6345 -0.5845 0.5875 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.6759 -1.7584 1.3433 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.4799 0.0033 -1.5585 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.9730 -1.2555 -1.9771 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2217 0.8251 -1.2505 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.4219 2.2217 -1.4950 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.6959 2.8943 -2.4830 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9323 4.3419 -2.7135 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8215 2.3342 -3.2199 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1836 -0.5116 1.8862 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7387 0.0983 3.0415 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2103 -1.5274 1.3260 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7106 -2.1269 0.1244 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9034 -3.5492 0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4171 -4.2495 -1.1130 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6248 -4.2164 1.1105 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0056 0.7003 -2.3259 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1208 -0.2380 -3.1453 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0628 1.5539 -2.0981 O 0 0 0 0 0 0 0 0 0 0 0 0
13.9473 -1.9264 -2.5641 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4015 -2.0055 -3.5659 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1670 0.8650 -4.2055 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3587 1.4667 -2.7606 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0213 -1.1914 -2.9643 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0313 1.3382 0.3367 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6811 2.1341 -1.2073 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4174 1.0897 -0.3625 H 0 0 0 0 0 0 0 0 0 0 0 0
17.3694 -1.6810 -1.2994 H 0 0 0 0 0 0 0 0 0 0 0 0
17.8806 -0.1979 -0.3449 H 0 0 0 0 0 0 0 0 0 0 0 0
16.1790 -0.6167 1.3601 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5136 -1.9742 0.4187 H 0 0 0 0 0 0 0 0 0 0 0 0
17.8284 -3.2111 0.8098 H 0 0 0 0 0 0 0 0 0 0 0 0
17.7069 0.0571 2.6518 H 0 0 0 0 0 0 0 0 0 0 0 0
18.0216 -0.7871 4.2436 H 0 0 0 0 0 0 0 0 0 0 0 0
16.3997 -0.9621 3.4766 H 0 0 0 0 0 0 0 0 0 0 0 0
18.4676 -3.8642 3.5274 H 0 0 0 0 0 0 0 0 0 0 0 0
19.6754 -3.2020 2.3225 H 0 0 0 0 0 0 0 0 0 0 0 0
19.4532 -2.4092 3.9498 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8994 -0.4802 -5.1227 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1939 0.6134 -5.5992 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3562 2.3959 -4.0271 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1370 1.8600 -5.1830 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7273 3.3891 -2.7680 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3311 2.5087 -2.0740 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3718 2.7941 -3.8733 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2527 1.1841 -1.7124 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6059 1.2860 -1.0892 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1109 -0.2767 -1.7541 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2300 0.7422 -4.6771 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1735 -0.6740 -3.9912 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8312 -0.3765 -1.7952 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1483 0.7064 -4.0359 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7113 -0.2418 -1.1046 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6272 -0.7762 -2.4151 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4197 2.7479 -0.2340 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0964 2.1640 -0.6410 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2567 3.2734 -1.7370 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6977 2.3762 -1.6986 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9395 0.9167 -3.6262 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8909 -0.4341 -3.0280 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7072 1.8753 -1.9998 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7611 -0.1171 0.1637 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0873 1.0458 0.3882 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0660 3.7680 2.1483 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4626 -0.5116 2.1592 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1525 0.6144 4.8801 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0208 1.7447 6.4543 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4418 -0.0549 6.4098 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0560 -2.1103 4.8399 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6340 -2.8825 6.2919 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2159 -3.3693 4.6284 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0503 -2.3521 6.5798 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8279 -1.1021 4.5607 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1973 -5.5489 3.7726 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5251 -5.2212 4.9378 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1493 -1.8820 2.2130 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2114 -1.5375 0.6845 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5019 0.6426 -1.1574 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7922 2.7024 0.9674 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3338 2.6450 -0.8253 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2677 3.7855 -0.7446 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8927 1.4340 1.2373 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5491 1.4906 0.7232 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6720 1.4314 0.9632 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7697 -1.2854 1.9593 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3176 0.4089 2.3727 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7110 -0.2240 2.9166 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4994 -1.2392 -0.2186 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0900 -1.6530 -0.3135 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.0196 -1.0227 -2.6974 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.9288 2.4153 -3.6368 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.4658 1.1325 -4.7439 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.4753 1.3692 -0.9836 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.8447 1.1330 -0.8448 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.5686 -1.3564 -0.0903 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.3256 0.0943 1.9519 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.4044 0.3006 1.2202 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.4491 -2.5269 0.7325 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8890 0.4460 -2.4864 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7176 -1.7947 -1.1781 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4664 0.4896 -2.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1311 2.7309 -0.9169 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5472 4.6812 -3.7069 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0225 4.5841 -2.6418 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3580 4.9088 -1.9430 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1089 -1.0718 2.1238 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4664 1.0429 2.8974 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0159 -2.3016 2.0476 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9566 -1.6209 -0.7571 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7805 -5.1206 -1.3630 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3905 -3.5868 -2.0261 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4573 -4.6202 -0.9966 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2116 2.3783 -2.6771 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 3 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
2 13 1 0 0 0 0
13 14 1 0 0 0 0
15 14 1 6 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 2 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
30 29 1 6 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
30 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
37 39 2 0 0 0 0
36 40 1 0 0 0 0
40 41 1 0 0 0 0
40 42 1 1 0 0 0
40 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 2 0 0 0 0
43 48 1 0 0 0 0
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49 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
52 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
59 60 1 0 0 0 0
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66 68 2 0 0 0 0
65 69 1 0 0 0 0
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69 71 1 0 0 0 0
71 72 1 0 0 0 0
71 73 1 0 0 0 0
73 74 1 0 0 0 0
61 75 1 0 0 0 0
75 76 1 0 0 0 0
75 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
79 81 2 0 0 0 0
55 82 1 0 0 0 0
82 83 1 0 0 0 0
82 84 1 0 0 0 0
84 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 1 0 0 0 0
86 88 2 0 0 0 0
27 89 1 0 0 0 0
89 90 2 0 0 0 0
89 91 1 0 0 0 0
48 34 1 0 0 0 0
84 50 1 0 0 0 0
77 57 1 0 0 0 0
73 63 1 0 0 0 0
1 92 1 0 0 0 0
1 93 1 0 0 0 0
3 94 1 0 0 0 0
3 95 1 0 0 0 0
4 96 1 0 0 0 0
6 97 1 0 0 0 0
6 98 1 0 0 0 0
6 99 1 0 0 0 0
7100 1 0 0 0 0
7101 1 0 0 0 0
8102 1 0 0 0 0
8103 1 0 0 0 0
9104 1 0 0 0 0
11105 1 0 0 0 0
11106 1 0 0 0 0
11107 1 0 0 0 0
12108 1 0 0 0 0
12109 1 0 0 0 0
12110 1 0 0 0 0
13111 1 0 0 0 0
13112 1 0 0 0 0
14113 1 0 0 0 0
14114 1 0 0 0 0
16115 1 0 0 0 0
16116 1 0 0 0 0
16117 1 0 0 0 0
17118 1 0 0 0 0
17119 1 0 0 0 0
17120 1 0 0 0 0
18121 1 0 0 0 0
18122 1 0 0 0 0
19123 1 0 0 0 0
20124 1 0 0 0 0
21125 1 0 0 0 0
21126 1 0 0 0 0
23127 1 0 0 0 0
23128 1 0 0 0 0
23129 1 0 0 0 0
24130 1 0 0 0 0
25131 1 0 0 0 0
25132 1 0 0 0 0
27133 1 6 0 0 0
28134 1 0 0 0 0
28135 1 0 0 0 0
32136 1 0 0 0 0
34137 1 6 0 0 0
36138 1 6 0 0 0
38139 1 0 0 0 0
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41142 1 0 0 0 0
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46147 1 0 0 0 0
48148 1 6 0 0 0
50149 1 6 0 0 0
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53151 1 0 0 0 0
53152 1 0 0 0 0
54153 1 0 0 0 0
55154 1 1 0 0 0
57155 1 1 0 0 0
59156 1 1 0 0 0
60157 1 0 0 0 0
60158 1 0 0 0 0
60159 1 0 0 0 0
61160 1 1 0 0 0
63161 1 1 0 0 0
65162 1 6 0 0 0
67163 1 0 0 0 0
67164 1 0 0 0 0
69165 1 1 0 0 0
70166 1 0 0 0 0
71167 1 6 0 0 0
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73169 1 1 0 0 0
74170 1 0 0 0 0
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78174 1 0 0 0 0
80175 1 0 0 0 0
80176 1 0 0 0 0
80177 1 0 0 0 0
82178 1 1 0 0 0
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84180 1 1 0 0 0
85181 1 0 0 0 0
87182 1 0 0 0 0
87183 1 0 0 0 0
87184 1 0 0 0 0
91185 1 0 0 0 0
M END
3D MOL for NP0009038 (Nosokomycin D)
RDKit 3D
185188 0 0 0 0 0 0 0 0999 V2000
13.2689 -1.4428 -3.2474 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4411 -0.2224 -3.7088 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6576 0.5321 -3.2510 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6051 -0.2785 -2.5064 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0152 0.0007 -1.2939 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5001 1.1963 -0.6231 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0254 -0.8664 -0.6100 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4603 -1.4255 0.6591 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4654 -2.3119 1.3184 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9221 -2.0344 2.5060 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4796 -0.8332 3.2757 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9368 -2.9451 3.1281 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5322 0.3533 -4.7122 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7157 1.4985 -4.2845 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6888 1.2555 -3.2170 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9774 2.5997 -2.9770 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2452 0.8189 -1.8963 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6690 0.2849 -3.7445 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6140 0.0274 -2.7494 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3348 0.2966 -3.0438 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2261 0.0576 -2.0894 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4502 1.2748 -1.7467 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1153 2.4365 -1.0555 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1691 1.4149 -2.0102 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3201 0.4170 -2.6733 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2464 -0.0485 -1.9625 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3039 0.8952 -1.6009 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1146 0.9000 -0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1478 1.8022 0.3329 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0159 1.7978 1.9893 P 0 0 1 0 0 5 0 0 0 0 0 0
1.2118 1.0458 2.5400 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2045 3.4148 2.5209 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4251 1.2002 2.6102 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2191 -0.1439 2.9269 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4608 -0.1455 4.0999 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2972 -0.0436 5.1778 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6359 0.4228 6.4021 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7485 0.7331 6.4253 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2916 0.5566 7.4589 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8943 -1.4406 5.3516 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8674 -2.5283 5.2654 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5968 -1.4702 6.5336 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8806 -1.5819 4.1946 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1626 -2.9724 4.0733 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4007 -3.5079 4.4664 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7140 -4.8820 4.3652 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2246 -2.6694 4.9208 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4077 -1.0150 2.8995 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5059 -0.3170 2.3587 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8980 -0.7662 1.1023 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0404 0.2752 0.2669 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2425 0.7979 -0.0543 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0543 2.3489 -0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2972 2.8791 -0.3550 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4334 0.5357 0.7764 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4386 -0.0480 0.0116 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6759 0.5864 0.1076 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.5397 -0.2249 0.8800 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.8175 0.3591 0.8758 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.4922 -0.2438 2.0982 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4328 -0.1123 -0.4251 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.7204 0.2367 -0.6479 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.7042 -0.7197 -0.5800 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.2474 -1.0829 -1.7726 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.2692 -0.3097 -2.2685 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.8844 0.5929 -3.3719 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.8421 1.4407 -3.9745 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.7113 0.6173 -3.7846 O 0 0 0 0 0 0 0 0 0 0 0 0
-16.0155 0.4200 -1.1699 C 0 0 1 0 0 0 0 0 0 0 0 0
-17.3065 0.7375 -1.5443 O 0 0 0 0 0 0 0 0 0 0 0 0
-16.0408 -0.3730 0.0975 C 0 0 2 0 0 0 0 0 0 0 0 0
-16.7622 0.2969 1.0871 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.6345 -0.5845 0.5875 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.6759 -1.7584 1.3433 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.4799 0.0033 -1.5585 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.9730 -1.2555 -1.9771 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2217 0.8251 -1.2505 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.4219 2.2217 -1.4950 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.6959 2.8943 -2.4830 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9323 4.3419 -2.7135 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8215 2.3342 -3.2199 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1836 -0.5116 1.8862 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7387 0.0983 3.0415 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2103 -1.5274 1.3260 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7106 -2.1269 0.1244 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9034 -3.5492 0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4171 -4.2495 -1.1130 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6248 -4.2164 1.1105 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0056 0.7003 -2.3259 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1208 -0.2380 -3.1453 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0628 1.5539 -2.0981 O 0 0 0 0 0 0 0 0 0 0 0 0
13.9473 -1.9264 -2.5641 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4015 -2.0055 -3.5659 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1670 0.8650 -4.2055 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3587 1.4667 -2.7606 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0213 -1.1914 -2.9643 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0313 1.3382 0.3367 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6811 2.1341 -1.2073 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4174 1.0897 -0.3625 H 0 0 0 0 0 0 0 0 0 0 0 0
17.3694 -1.6810 -1.2994 H 0 0 0 0 0 0 0 0 0 0 0 0
17.8806 -0.1979 -0.3449 H 0 0 0 0 0 0 0 0 0 0 0 0
16.1790 -0.6167 1.3601 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5136 -1.9742 0.4187 H 0 0 0 0 0 0 0 0 0 0 0 0
17.8284 -3.2111 0.8098 H 0 0 0 0 0 0 0 0 0 0 0 0
17.7069 0.0571 2.6518 H 0 0 0 0 0 0 0 0 0 0 0 0
18.0216 -0.7871 4.2436 H 0 0 0 0 0 0 0 0 0 0 0 0
16.3997 -0.9621 3.4766 H 0 0 0 0 0 0 0 0 0 0 0 0
18.4676 -3.8642 3.5274 H 0 0 0 0 0 0 0 0 0 0 0 0
19.6754 -3.2020 2.3225 H 0 0 0 0 0 0 0 0 0 0 0 0
19.4532 -2.4092 3.9498 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8994 -0.4802 -5.1227 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1939 0.6134 -5.5992 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3562 2.3959 -4.0271 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1370 1.8600 -5.1830 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7273 3.3891 -2.7680 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3311 2.5087 -2.0740 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3718 2.7941 -3.8733 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2527 1.1841 -1.7124 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6059 1.2860 -1.0892 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1109 -0.2767 -1.7541 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2300 0.7422 -4.6771 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1735 -0.6740 -3.9912 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8312 -0.3765 -1.7952 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1483 0.7064 -4.0359 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7113 -0.2418 -1.1046 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6272 -0.7762 -2.4151 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4197 2.7479 -0.2340 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0964 2.1640 -0.6410 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2567 3.2734 -1.7370 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6977 2.3762 -1.6986 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9395 0.9167 -3.6262 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8909 -0.4341 -3.0280 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7072 1.8753 -1.9998 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7611 -0.1171 0.1637 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0873 1.0458 0.3882 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0660 3.7680 2.1483 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4626 -0.5116 2.1592 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1525 0.6144 4.8801 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0208 1.7447 6.4543 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4418 -0.0549 6.4098 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0560 -2.1103 4.8399 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6340 -2.8825 6.2919 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2159 -3.3693 4.6284 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0503 -2.3521 6.5798 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8279 -1.1021 4.5607 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1973 -5.5489 3.7726 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5251 -5.2212 4.9378 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1493 -1.8820 2.2130 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2114 -1.5375 0.6845 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5019 0.6426 -1.1574 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7922 2.7024 0.9674 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3338 2.6450 -0.8253 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2677 3.7855 -0.7446 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8927 1.4340 1.2373 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5491 1.4906 0.7232 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6720 1.4314 0.9632 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7697 -1.2854 1.9593 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3176 0.4089 2.3727 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7110 -0.2240 2.9166 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4994 -1.2392 -0.2186 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0900 -1.6530 -0.3135 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.0196 -1.0227 -2.6974 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.9288 2.4153 -3.6368 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.4658 1.1325 -4.7439 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.4753 1.3692 -0.9836 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.8447 1.1330 -0.8448 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.5686 -1.3564 -0.0903 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.3256 0.0943 1.9519 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.4044 0.3006 1.2202 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.4491 -2.5269 0.7325 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8890 0.4460 -2.4864 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7176 -1.7947 -1.1781 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4664 0.4896 -2.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1311 2.7309 -0.9169 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5472 4.6812 -3.7069 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0225 4.5841 -2.6418 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3580 4.9088 -1.9430 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1089 -1.0718 2.1238 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4664 1.0429 2.8974 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0159 -2.3016 2.0476 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9566 -1.6209 -0.7571 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7805 -5.1206 -1.3630 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3905 -3.5868 -2.0261 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4573 -4.6202 -0.9966 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2116 2.3783 -2.6771 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
2 3 1 0
3 4 1 0
4 5 2 0
5 6 1 0
5 7 1 0
7 8 1 0
8 9 1 0
9 10 2 3
10 11 1 0
10 12 1 0
2 13 1 0
13 14 1 0
15 14 1 6
15 16 1 0
15 17 1 0
15 18 1 0
18 19 1 0
19 20 2 0
20 21 1 0
21 22 1 0
22 23 1 0
22 24 2 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
30 29 1 6
30 31 2 0
30 32 1 0
30 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
37 39 2 0
36 40 1 0
40 41 1 0
40 42 1 1
40 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
45 47 2 0
43 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
53 54 1 0
52 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
59 60 1 0
59 61 1 0
61 62 1 0
62 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
66 67 1 0
66 68 2 0
65 69 1 0
69 70 1 0
69 71 1 0
71 72 1 0
71 73 1 0
73 74 1 0
61 75 1 0
75 76 1 0
75 77 1 0
77 78 1 0
78 79 1 0
79 80 1 0
79 81 2 0
55 82 1 0
82 83 1 0
82 84 1 0
84 85 1 0
85 86 1 0
86 87 1 0
86 88 2 0
27 89 1 0
89 90 2 0
89 91 1 0
48 34 1 0
84 50 1 0
77 57 1 0
73 63 1 0
1 92 1 0
1 93 1 0
3 94 1 0
3 95 1 0
4 96 1 0
6 97 1 0
6 98 1 0
6 99 1 0
7100 1 0
7101 1 0
8102 1 0
8103 1 0
9104 1 0
11105 1 0
11106 1 0
11107 1 0
12108 1 0
12109 1 0
12110 1 0
13111 1 0
13112 1 0
14113 1 0
14114 1 0
16115 1 0
16116 1 0
16117 1 0
17118 1 0
17119 1 0
17120 1 0
18121 1 0
18122 1 0
19123 1 0
20124 1 0
21125 1 0
21126 1 0
23127 1 0
23128 1 0
23129 1 0
24130 1 0
25131 1 0
25132 1 0
27133 1 6
28134 1 0
28135 1 0
32136 1 0
34137 1 6
36138 1 6
38139 1 0
38140 1 0
41141 1 0
41142 1 0
41143 1 0
42144 1 0
43145 1 1
46146 1 0
46147 1 0
48148 1 6
50149 1 6
52150 1 6
53151 1 0
53152 1 0
54153 1 0
55154 1 1
57155 1 1
59156 1 1
60157 1 0
60158 1 0
60159 1 0
61160 1 1
63161 1 1
65162 1 6
67163 1 0
67164 1 0
69165 1 1
70166 1 0
71167 1 6
72168 1 0
73169 1 1
74170 1 0
75171 1 6
76172 1 0
77173 1 6
78174 1 0
80175 1 0
80176 1 0
80177 1 0
82178 1 1
83179 1 0
84180 1 1
85181 1 0
87182 1 0
87183 1 0
87184 1 0
91185 1 0
M END
3D SDF for NP0009038 (Nosokomycin D)
Mrv1652307012120303D
185188 0 0 0 0 999 V2000
13.2689 -1.4428 -3.2474 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4411 -0.2224 -3.7088 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6576 0.5321 -3.2510 C 0 0 1 0 0 0 0 0 0 0 0 0
15.6051 -0.2785 -2.5064 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0152 0.0007 -1.2939 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5001 1.1963 -0.6231 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0254 -0.8664 -0.6100 C 0 0 1 0 0 0 0 0 0 0 0 0
16.4603 -1.4255 0.6591 C 0 0 1 0 0 0 0 0 0 0 0 0
17.4654 -2.3119 1.3184 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9221 -2.0344 2.5060 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4796 -0.8332 3.2757 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9368 -2.9451 3.1281 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5322 0.3533 -4.7122 C 0 0 2 0 0 0 0 0 0 0 0 0
11.7157 1.4985 -4.2845 C 0 0 1 0 0 0 0 0 0 0 0 0
10.6888 1.2555 -3.2170 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9774 2.5997 -2.9770 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2452 0.8189 -1.8963 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6690 0.2849 -3.7445 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6140 0.0274 -2.7494 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3348 0.2966 -3.0438 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2261 0.0576 -2.0894 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4502 1.2748 -1.7467 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1153 2.4365 -1.0555 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1691 1.4149 -2.0102 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3201 0.4170 -2.6733 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2464 -0.0485 -1.9625 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3039 0.8952 -1.6009 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1146 0.9000 -0.1250 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1478 1.8022 0.3329 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0159 1.7978 1.9893 P 0 0 1 0 0 5 0 0 0 0 0 0
1.2118 1.0458 2.5400 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2045 3.4148 2.5209 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4251 1.2002 2.6102 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2191 -0.1439 2.9269 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4608 -0.1455 4.0999 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2972 -0.0436 5.1778 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6359 0.4228 6.4021 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7485 0.7331 6.4253 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2916 0.5566 7.4589 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8943 -1.4406 5.3516 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8674 -2.5283 5.2654 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5968 -1.4702 6.5336 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8806 -1.5819 4.1946 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1626 -2.9724 4.0733 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4007 -3.5079 4.4664 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7140 -4.8820 4.3652 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2246 -2.6694 4.9208 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4077 -1.0150 2.8995 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5059 -0.3170 2.3587 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8980 -0.7662 1.1023 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0404 0.2752 0.2669 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2425 0.7979 -0.0543 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0543 2.3489 -0.0293 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2972 2.8791 -0.3550 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4334 0.5357 0.7764 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4386 -0.0480 0.0116 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6759 0.5864 0.1076 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.5397 -0.2249 0.8800 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.8175 0.3591 0.8758 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.4922 -0.2438 2.0982 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4328 -0.1123 -0.4251 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.7204 0.2367 -0.6479 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.7042 -0.7197 -0.5800 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.2474 -1.0829 -1.7726 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.2692 -0.3097 -2.2685 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.8844 0.5929 -3.3719 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.8421 1.4407 -3.9745 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.7113 0.6173 -3.7846 O 0 0 0 0 0 0 0 0 0 0 0 0
-16.0155 0.4200 -1.1699 C 0 0 1 0 0 0 0 0 0 0 0 0
-17.3065 0.7375 -1.5443 O 0 0 0 0 0 0 0 0 0 0 0 0
-16.0408 -0.3730 0.0975 C 0 0 2 0 0 0 0 0 0 0 0 0
-16.7622 0.2969 1.0871 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.6345 -0.5845 0.5875 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.6759 -1.7584 1.3433 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.4799 0.0033 -1.5585 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.9730 -1.2555 -1.9771 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2217 0.8251 -1.2505 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.4219 2.2217 -1.4950 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.6959 2.8943 -2.4830 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9323 4.3419 -2.7135 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8215 2.3342 -3.2199 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1836 -0.5116 1.8862 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7387 0.0983 3.0415 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2103 -1.5274 1.3260 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7106 -2.1269 0.1244 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9034 -3.5492 0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4171 -4.2495 -1.1130 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6248 -4.2164 1.1105 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0056 0.7003 -2.3259 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1208 -0.2380 -3.1453 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0628 1.5539 -2.0981 O 0 0 0 0 0 0 0 0 0 0 0 0
13.9473 -1.9264 -2.5641 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4015 -2.0055 -3.5659 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1670 0.8650 -4.2055 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3587 1.4667 -2.7606 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0213 -1.1914 -2.9643 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0313 1.3382 0.3367 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6811 2.1341 -1.2073 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4174 1.0897 -0.3625 H 0 0 0 0 0 0 0 0 0 0 0 0
17.3694 -1.6810 -1.2994 H 0 0 0 0 0 0 0 0 0 0 0 0
17.8806 -0.1979 -0.3449 H 0 0 0 0 0 0 0 0 0 0 0 0
16.1790 -0.6167 1.3601 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5136 -1.9742 0.4187 H 0 0 0 0 0 0 0 0 0 0 0 0
17.8284 -3.2111 0.8098 H 0 0 0 0 0 0 0 0 0 0 0 0
17.7069 0.0571 2.6518 H 0 0 0 0 0 0 0 0 0 0 0 0
18.0216 -0.7871 4.2436 H 0 0 0 0 0 0 0 0 0 0 0 0
16.3997 -0.9621 3.4766 H 0 0 0 0 0 0 0 0 0 0 0 0
18.4676 -3.8642 3.5274 H 0 0 0 0 0 0 0 0 0 0 0 0
19.6754 -3.2020 2.3225 H 0 0 0 0 0 0 0 0 0 0 0 0
19.4532 -2.4092 3.9498 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8994 -0.4802 -5.1227 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1939 0.6134 -5.5992 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3562 2.3959 -4.0271 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1370 1.8600 -5.1830 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7273 3.3891 -2.7680 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3311 2.5087 -2.0740 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3718 2.7941 -3.8733 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2527 1.1841 -1.7124 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6059 1.2860 -1.0892 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1109 -0.2767 -1.7541 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2300 0.7422 -4.6771 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1735 -0.6740 -3.9912 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8312 -0.3765 -1.7952 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1483 0.7064 -4.0359 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7113 -0.2418 -1.1046 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6272 -0.7762 -2.4151 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4197 2.7479 -0.2340 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0964 2.1640 -0.6410 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2567 3.2734 -1.7370 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6977 2.3762 -1.6986 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9395 0.9167 -3.6262 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8909 -0.4341 -3.0280 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7072 1.8753 -1.9998 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7611 -0.1171 0.1637 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0873 1.0458 0.3882 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0660 3.7680 2.1483 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4626 -0.5116 2.1592 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1525 0.6144 4.8801 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0208 1.7447 6.4543 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4418 -0.0549 6.4098 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0560 -2.1103 4.8399 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6340 -2.8825 6.2919 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2159 -3.3693 4.6284 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0503 -2.3521 6.5798 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8279 -1.1021 4.5607 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1973 -5.5489 3.7726 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5251 -5.2212 4.9378 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1493 -1.8820 2.2130 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2114 -1.5375 0.6845 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5019 0.6426 -1.1574 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7922 2.7024 0.9674 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3338 2.6450 -0.8253 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2677 3.7855 -0.7446 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8927 1.4340 1.2373 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5491 1.4906 0.7232 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6720 1.4314 0.9632 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7697 -1.2854 1.9593 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3176 0.4089 2.3727 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7110 -0.2240 2.9166 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4994 -1.2392 -0.2186 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0900 -1.6530 -0.3135 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.0196 -1.0227 -2.6974 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.9288 2.4153 -3.6368 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.4658 1.1325 -4.7439 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.4753 1.3692 -0.9836 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.8447 1.1330 -0.8448 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.5686 -1.3564 -0.0903 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.3256 0.0943 1.9519 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.4044 0.3006 1.2202 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.4491 -2.5269 0.7325 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8890 0.4460 -2.4864 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7176 -1.7947 -1.1781 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4664 0.4896 -2.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1311 2.7309 -0.9169 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5472 4.6812 -3.7069 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0225 4.5841 -2.6418 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3580 4.9088 -1.9430 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1089 -1.0718 2.1238 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4664 1.0429 2.8974 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0159 -2.3016 2.0476 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9566 -1.6209 -0.7571 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7805 -5.1206 -1.3630 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3905 -3.5868 -2.0261 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4573 -4.6202 -0.9966 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2116 2.3783 -2.6771 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 3 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
2 13 1 0 0 0 0
13 14 1 0 0 0 0
15 14 1 6 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 2 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
30 29 1 6 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
30 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
37 39 2 0 0 0 0
36 40 1 0 0 0 0
40 41 1 0 0 0 0
40 42 1 1 0 0 0
40 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 2 0 0 0 0
43 48 1 0 0 0 0
48 49 1 0 0 0 0
49 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
52 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
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
66 67 1 0 0 0 0
66 68 2 0 0 0 0
65 69 1 0 0 0 0
69 70 1 0 0 0 0
69 71 1 0 0 0 0
71 72 1 0 0 0 0
71 73 1 0 0 0 0
73 74 1 0 0 0 0
61 75 1 0 0 0 0
75 76 1 0 0 0 0
75 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
79 81 2 0 0 0 0
55 82 1 0 0 0 0
82 83 1 0 0 0 0
82 84 1 0 0 0 0
84 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 1 0 0 0 0
86 88 2 0 0 0 0
27 89 1 0 0 0 0
89 90 2 0 0 0 0
89 91 1 0 0 0 0
48 34 1 0 0 0 0
84 50 1 0 0 0 0
77 57 1 0 0 0 0
73 63 1 0 0 0 0
1 92 1 0 0 0 0
1 93 1 0 0 0 0
3 94 1 0 0 0 0
3 95 1 0 0 0 0
4 96 1 0 0 0 0
6 97 1 0 0 0 0
6 98 1 0 0 0 0
6 99 1 0 0 0 0
7100 1 0 0 0 0
7101 1 0 0 0 0
8102 1 0 0 0 0
8103 1 0 0 0 0
9104 1 0 0 0 0
11105 1 0 0 0 0
11106 1 0 0 0 0
11107 1 0 0 0 0
12108 1 0 0 0 0
12109 1 0 0 0 0
12110 1 0 0 0 0
13111 1 0 0 0 0
13112 1 0 0 0 0
14113 1 0 0 0 0
14114 1 0 0 0 0
16115 1 0 0 0 0
16116 1 0 0 0 0
16117 1 0 0 0 0
17118 1 0 0 0 0
17119 1 0 0 0 0
17120 1 0 0 0 0
18121 1 0 0 0 0
18122 1 0 0 0 0
19123 1 0 0 0 0
20124 1 0 0 0 0
21125 1 0 0 0 0
21126 1 0 0 0 0
23127 1 0 0 0 0
23128 1 0 0 0 0
23129 1 0 0 0 0
24130 1 0 0 0 0
25131 1 0 0 0 0
25132 1 0 0 0 0
27133 1 6 0 0 0
28134 1 0 0 0 0
28135 1 0 0 0 0
32136 1 0 0 0 0
34137 1 6 0 0 0
36138 1 6 0 0 0
38139 1 0 0 0 0
38140 1 0 0 0 0
41141 1 0 0 0 0
41142 1 0 0 0 0
41143 1 0 0 0 0
42144 1 0 0 0 0
43145 1 1 0 0 0
46146 1 0 0 0 0
46147 1 0 0 0 0
48148 1 6 0 0 0
50149 1 6 0 0 0
52150 1 6 0 0 0
53151 1 0 0 0 0
53152 1 0 0 0 0
54153 1 0 0 0 0
55154 1 1 0 0 0
57155 1 1 0 0 0
59156 1 1 0 0 0
60157 1 0 0 0 0
60158 1 0 0 0 0
60159 1 0 0 0 0
61160 1 1 0 0 0
63161 1 1 0 0 0
65162 1 6 0 0 0
67163 1 0 0 0 0
67164 1 0 0 0 0
69165 1 1 0 0 0
70166 1 0 0 0 0
71167 1 6 0 0 0
72168 1 0 0 0 0
73169 1 1 0 0 0
74170 1 0 0 0 0
75171 1 6 0 0 0
76172 1 0 0 0 0
77173 1 6 0 0 0
78174 1 0 0 0 0
80175 1 0 0 0 0
80176 1 0 0 0 0
80177 1 0 0 0 0
82178 1 1 0 0 0
83179 1 0 0 0 0
84180 1 1 0 0 0
85181 1 0 0 0 0
87182 1 0 0 0 0
87183 1 0 0 0 0
87184 1 0 0 0 0
91185 1 0 0 0 0
M END
> <DATABASE_ID>
NP0009038
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@]([H])(OC([H])([H])C(\[H])=C(\C([H])([H])[H])C([H])([H])C(\[H])=C(/[H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C(=C([H])[H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])O[P@@](=O)(O[H])O[C@@]1([H])O[C@]([H])(C(=O)N([H])[H])[C@](O[H])(C([H])([H])[H])[C@]([H])(OC(=O)N([H])[H])[C@@]1([H])O[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]3([H])O[C@]([H])(C(=O)N([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@]([H])(O[H])[C@@]2([H])N([H])C(=O)C([H])([H])[H])[C@]([H])(O[H])[C@@]1([H])N([H])C(=O)C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C58H94N5O27P/c1-27(2)15-14-17-28(3)18-19-30(5)20-23-57(9,10)22-13-12-16-29(4)21-24-80-35(51(74)75)26-81-91(78,79)90-55-46(47(89-56(61)76)58(11,77)48(88-55)50(60)73)87-53-37(63-33(8)66)39(68)44(34(25-64)83-53)85-52-36(62-32(7)65)38(67)43(31(6)82-52)84-54-42(71)40(69)41(70)45(86-54)49(59)72/h12-13,15,18,21,31,34-48,52-55,64,67-71,77H,5,14,16-17,19-20,22-26H2,1-4,6-11H3,(H2,59,72)(H2,60,73)(H2,61,76)(H,62,65)(H,63,66)(H,74,75)(H,78,79)/b13-12+,28-18+,29-21-/t31-,34-,35-,36-,37-,38-,39-,40+,41+,42-,43-,44-,45+,46-,47-,48-,52+,53+,54-,55-,58+/m1/s1
> <INCHI_KEY>
HAFIOCYTDXYWKI-WKIRDRJHSA-N
> <FORMULA>
C58H94N5O27P
> <MOLECULAR_WEIGHT>
1324.372
> <EXACT_MASS>
1323.587379785
> <JCHEM_ACCEPTOR_COUNT>
24
> <JCHEM_ATOM_COUNT>
185
> <JCHEM_AVERAGE_POLARIZABILITY>
136.45646181297565
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-3-[({[(2R,3R,4R,5S,6S)-6-carbamoyl-3-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6S)-6-carbamoyl-3,4,5-trihydroxyoxan-2-yl]oxy}-3-acetamido-4-hydroxy-6-methyloxan-2-yl]oxy}-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-(carbamoyloxy)-5-hydroxy-5-methyloxan-2-yl]oxy}(hydroxy)phosphoryl)oxy]-2-{[(2Z,5E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,5,13,17-tetraen-1-yl]oxy}propanoic acid
> <ALOGPS_LOGP>
1.83
> <JCHEM_LOGP>
-0.5048542633333357
> <ALOGPS_LOGS>
-4.57
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.528921814750145
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5814547781078283
> <JCHEM_PKA_STRONGEST_BASIC>
-3.7155583620273704
> <JCHEM_POLAR_SURFACE_AREA>
505.21
> <JCHEM_REFRACTIVITY>
315.29320000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
34
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.59e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-({[(2R,3R,4R,5S,6S)-6-carbamoyl-3-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6S)-6-carbamoyl-3,4,5-trihydroxyoxan-2-yl]oxy}-3-acetamido-4-hydroxy-6-methyloxan-2-yl]oxy}-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-(carbamoyloxy)-5-hydroxy-5-methyloxan-2-yl]oxy(hydroxy)phosphoryl}oxy)-2-{[(2Z,5E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,5,13,17-tetraen-1-yl]oxy}propanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0009038 (Nosokomycin D)
RDKit 3D
185188 0 0 0 0 0 0 0 0999 V2000
13.2689 -1.4428 -3.2474 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4411 -0.2224 -3.7088 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6576 0.5321 -3.2510 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6051 -0.2785 -2.5064 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0152 0.0007 -1.2939 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5001 1.1963 -0.6231 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0254 -0.8664 -0.6100 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4603 -1.4255 0.6591 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4654 -2.3119 1.3184 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9221 -2.0344 2.5060 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4796 -0.8332 3.2757 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9368 -2.9451 3.1281 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5322 0.3533 -4.7122 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7157 1.4985 -4.2845 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6888 1.2555 -3.2170 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9774 2.5997 -2.9770 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2452 0.8189 -1.8963 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6690 0.2849 -3.7445 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6140 0.0274 -2.7494 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3348 0.2966 -3.0438 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2261 0.0576 -2.0894 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4502 1.2748 -1.7467 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1153 2.4365 -1.0555 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1691 1.4149 -2.0102 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3201 0.4170 -2.6733 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2464 -0.0485 -1.9625 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3039 0.8952 -1.6009 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1146 0.9000 -0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1478 1.8022 0.3329 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0159 1.7978 1.9893 P 0 0 1 0 0 5 0 0 0 0 0 0
1.2118 1.0458 2.5400 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2045 3.4148 2.5209 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4251 1.2002 2.6102 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2191 -0.1439 2.9269 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4608 -0.1455 4.0999 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2972 -0.0436 5.1778 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6359 0.4228 6.4021 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7485 0.7331 6.4253 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2916 0.5566 7.4589 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8943 -1.4406 5.3516 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8674 -2.5283 5.2654 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5968 -1.4702 6.5336 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8806 -1.5819 4.1946 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1626 -2.9724 4.0733 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4007 -3.5079 4.4664 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7140 -4.8820 4.3652 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2246 -2.6694 4.9208 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4077 -1.0150 2.8995 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5059 -0.3170 2.3587 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8980 -0.7662 1.1023 C 0 0 2 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0009038 (Nosokomycin D)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 13.269 -1.443 -3.247 0.00 0.00 C+0 HETATM 2 C UNK 0 13.441 -0.222 -3.709 0.00 0.00 C+0 HETATM 3 C UNK 0 14.658 0.532 -3.251 0.00 0.00 C+0 HETATM 4 C UNK 0 15.605 -0.279 -2.506 0.00 0.00 C+0 HETATM 5 C UNK 0 16.015 0.001 -1.294 0.00 0.00 C+0 HETATM 6 C UNK 0 15.500 1.196 -0.623 0.00 0.00 C+0 HETATM 7 C UNK 0 17.025 -0.866 -0.610 0.00 0.00 C+0 HETATM 8 C UNK 0 16.460 -1.426 0.659 0.00 0.00 C+0 HETATM 9 C UNK 0 17.465 -2.312 1.318 0.00 0.00 C+0 HETATM 10 C UNK 0 17.922 -2.034 2.506 0.00 0.00 C+0 HETATM 11 C UNK 0 17.480 -0.833 3.276 0.00 0.00 C+0 HETATM 12 C UNK 0 18.937 -2.945 3.128 0.00 0.00 C+0 HETATM 13 C UNK 0 12.532 0.353 -4.712 0.00 0.00 C+0 HETATM 14 C UNK 0 11.716 1.498 -4.285 0.00 0.00 C+0 HETATM 15 C UNK 0 10.689 1.256 -3.217 0.00 0.00 C+0 HETATM 16 C UNK 0 9.977 2.600 -2.977 0.00 0.00 C+0 HETATM 17 C UNK 0 11.245 0.819 -1.896 0.00 0.00 C+0 HETATM 18 C UNK 0 9.669 0.285 -3.744 0.00 0.00 C+0 HETATM 19 C UNK 0 8.614 0.027 -2.749 0.00 0.00 C+0 HETATM 20 C UNK 0 7.335 0.297 -3.044 0.00 0.00 C+0 HETATM 21 C UNK 0 6.226 0.058 -2.089 0.00 0.00 C+0 HETATM 22 C UNK 0 5.450 1.275 -1.747 0.00 0.00 C+0 HETATM 23 C UNK 0 6.115 2.437 -1.056 0.00 0.00 C+0 HETATM 24 C UNK 0 4.169 1.415 -2.010 0.00 0.00 C+0 HETATM 25 C UNK 0 3.320 0.417 -2.673 0.00 0.00 C+0 HETATM 26 O UNK 0 2.246 -0.049 -1.962 0.00 0.00 O+0 HETATM 27 C UNK 0 1.304 0.895 -1.601 0.00 0.00 C+0 HETATM 28 C UNK 0 1.115 0.900 -0.125 0.00 0.00 C+0 HETATM 29 O UNK 0 0.148 1.802 0.333 0.00 0.00 O+0 HETATM 30 P UNK 0 0.016 1.798 1.989 0.00 0.00 P+0 HETATM 31 O UNK 0 1.212 1.046 2.540 0.00 0.00 O+0 HETATM 32 O UNK 0 0.205 3.415 2.521 0.00 0.00 O+0 HETATM 33 O UNK 0 -1.425 1.200 2.610 0.00 0.00 O+0 HETATM 34 C UNK 0 -1.219 -0.144 2.927 0.00 0.00 C+0 HETATM 35 O UNK 0 -0.461 -0.146 4.100 0.00 0.00 O+0 HETATM 36 C UNK 0 -1.297 -0.044 5.178 0.00 0.00 C+0 HETATM 37 C UNK 0 -0.636 0.423 6.402 0.00 0.00 C+0 HETATM 38 N UNK 0 0.749 0.733 6.425 0.00 0.00 N+0 HETATM 39 O UNK 0 -1.292 0.557 7.459 0.00 0.00 O+0 HETATM 40 C UNK 0 -1.894 -1.441 5.352 0.00 0.00 C+0 HETATM 41 C UNK 0 -0.867 -2.528 5.265 0.00 0.00 C+0 HETATM 42 O UNK 0 -2.597 -1.470 6.534 0.00 0.00 O+0 HETATM 43 C UNK 0 -2.881 -1.582 4.195 0.00 0.00 C+0 HETATM 44 O UNK 0 -3.163 -2.972 4.073 0.00 0.00 O+0 HETATM 45 C UNK 0 -4.401 -3.508 4.466 0.00 0.00 C+0 HETATM 46 N UNK 0 -4.714 -4.882 4.365 0.00 0.00 N+0 HETATM 47 O UNK 0 -5.225 -2.669 4.921 0.00 0.00 O+0 HETATM 48 C UNK 0 -2.408 -1.015 2.900 0.00 0.00 C+0 HETATM 49 O UNK 0 -3.506 -0.317 2.359 0.00 0.00 O+0 HETATM 50 C UNK 0 -3.898 -0.766 1.102 0.00 0.00 C+0 HETATM 51 O UNK 0 -4.040 0.275 0.267 0.00 0.00 O+0 HETATM 52 C UNK 0 -5.242 0.798 -0.054 0.00 0.00 C+0 HETATM 53 C UNK 0 -5.054 2.349 -0.029 0.00 0.00 C+0 HETATM 54 O UNK 0 -6.297 2.879 -0.355 0.00 0.00 O+0 HETATM 55 C UNK 0 -6.433 0.536 0.776 0.00 0.00 C+0 HETATM 56 O UNK 0 -7.439 -0.048 0.012 0.00 0.00 O+0 HETATM 57 C UNK 0 -8.676 0.586 0.108 0.00 0.00 C+0 HETATM 58 O UNK 0 -9.540 -0.225 0.880 0.00 0.00 O+0 HETATM 59 C UNK 0 -10.818 0.359 0.876 0.00 0.00 C+0 HETATM 60 C UNK 0 -11.492 -0.244 2.098 0.00 0.00 C+0 HETATM 61 C UNK 0 -11.433 -0.112 -0.425 0.00 0.00 C+0 HETATM 62 O UNK 0 -12.720 0.237 -0.648 0.00 0.00 O+0 HETATM 63 C UNK 0 -13.704 -0.720 -0.580 0.00 0.00 C+0 HETATM 64 O UNK 0 -14.247 -1.083 -1.773 0.00 0.00 O+0 HETATM 65 C UNK 0 -15.269 -0.310 -2.268 0.00 0.00 C+0 HETATM 66 C UNK 0 -14.884 0.593 -3.372 0.00 0.00 C+0 HETATM 67 N UNK 0 -15.842 1.441 -3.974 0.00 0.00 N+0 HETATM 68 O UNK 0 -13.711 0.617 -3.785 0.00 0.00 O+0 HETATM 69 C UNK 0 -16.015 0.420 -1.170 0.00 0.00 C+0 HETATM 70 O UNK 0 -17.306 0.738 -1.544 0.00 0.00 O+0 HETATM 71 C UNK 0 -16.041 -0.373 0.098 0.00 0.00 C+0 HETATM 72 O UNK 0 -16.762 0.297 1.087 0.00 0.00 O+0 HETATM 73 C UNK 0 -14.634 -0.585 0.588 0.00 0.00 C+0 HETATM 74 O UNK 0 -14.676 -1.758 1.343 0.00 0.00 O+0 HETATM 75 C UNK 0 -10.480 0.003 -1.559 0.00 0.00 C+0 HETATM 76 O UNK 0 -9.973 -1.256 -1.977 0.00 0.00 O+0 HETATM 77 C UNK 0 -9.222 0.825 -1.250 0.00 0.00 C+0 HETATM 78 N UNK 0 -9.422 2.222 -1.495 0.00 0.00 N+0 HETATM 79 C UNK 0 -8.696 2.894 -2.483 0.00 0.00 C+0 HETATM 80 C UNK 0 -8.932 4.342 -2.713 0.00 0.00 C+0 HETATM 81 O UNK 0 -7.822 2.334 -3.220 0.00 0.00 O+0 HETATM 82 C UNK 0 -6.184 -0.512 1.886 0.00 0.00 C+0 HETATM 83 O UNK 0 -5.739 0.098 3.042 0.00 0.00 O+0 HETATM 84 C UNK 0 -5.210 -1.527 1.326 0.00 0.00 C+0 HETATM 85 N UNK 0 -5.711 -2.127 0.124 0.00 0.00 N+0 HETATM 86 C UNK 0 -5.903 -3.549 0.087 0.00 0.00 C+0 HETATM 87 C UNK 0 -6.417 -4.250 -1.113 0.00 0.00 C+0 HETATM 88 O UNK 0 -5.625 -4.216 1.111 0.00 0.00 O+0 HETATM 89 C UNK 0 0.006 0.700 -2.326 0.00 0.00 C+0 HETATM 90 O UNK 0 -0.121 -0.238 -3.145 0.00 0.00 O+0 HETATM 91 O UNK 0 -1.063 1.554 -2.098 0.00 0.00 O+0 HETATM 92 H UNK 0 13.947 -1.926 -2.564 0.00 0.00 H+0 HETATM 93 H UNK 0 12.402 -2.006 -3.566 0.00 0.00 H+0 HETATM 94 H UNK 0 15.167 0.865 -4.205 0.00 0.00 H+0 HETATM 95 H UNK 0 14.359 1.467 -2.761 0.00 0.00 H+0 HETATM 96 H UNK 0 16.021 -1.191 -2.964 0.00 0.00 H+0 HETATM 97 H UNK 0 16.031 1.338 0.337 0.00 0.00 H+0 HETATM 98 H UNK 0 15.681 2.134 -1.207 0.00 0.00 H+0 HETATM 99 H UNK 0 14.417 1.090 -0.363 0.00 0.00 H+0 HETATM 100 H UNK 0 17.369 -1.681 -1.299 0.00 0.00 H+0 HETATM 101 H UNK 0 17.881 -0.198 -0.345 0.00 0.00 H+0 HETATM 102 H UNK 0 16.179 -0.617 1.360 0.00 0.00 H+0 HETATM 103 H UNK 0 15.514 -1.974 0.419 0.00 0.00 H+0 HETATM 104 H UNK 0 17.828 -3.211 0.810 0.00 0.00 H+0 HETATM 105 H UNK 0 17.707 0.057 2.652 0.00 0.00 H+0 HETATM 106 H UNK 0 18.022 -0.787 4.244 0.00 0.00 H+0 HETATM 107 H UNK 0 16.400 -0.962 3.477 0.00 0.00 H+0 HETATM 108 H UNK 0 18.468 -3.864 3.527 0.00 0.00 H+0 HETATM 109 H UNK 0 19.675 -3.202 2.322 0.00 0.00 H+0 HETATM 110 H UNK 0 19.453 -2.409 3.950 0.00 0.00 H+0 HETATM 111 H UNK 0 11.899 -0.480 -5.123 0.00 0.00 H+0 HETATM 112 H UNK 0 13.194 0.613 -5.599 0.00 0.00 H+0 HETATM 113 H UNK 0 12.356 2.396 -4.027 0.00 0.00 H+0 HETATM 114 H UNK 0 11.137 1.860 -5.183 0.00 0.00 H+0 HETATM 115 H UNK 0 10.727 3.389 -2.768 0.00 0.00 H+0 HETATM 116 H UNK 0 9.331 2.509 -2.074 0.00 0.00 H+0 HETATM 117 H UNK 0 9.372 2.794 -3.873 0.00 0.00 H+0 HETATM 118 H UNK 0 12.253 1.184 -1.712 0.00 0.00 H+0 HETATM 119 H UNK 0 10.606 1.286 -1.089 0.00 0.00 H+0 HETATM 120 H UNK 0 11.111 -0.277 -1.754 0.00 0.00 H+0 HETATM 121 H UNK 0 9.230 0.742 -4.677 0.00 0.00 H+0 HETATM 122 H UNK 0 10.174 -0.674 -3.991 0.00 0.00 H+0 HETATM 123 H UNK 0 8.831 -0.377 -1.795 0.00 0.00 H+0 HETATM 124 H UNK 0 7.148 0.706 -4.036 0.00 0.00 H+0 HETATM 125 H UNK 0 6.711 -0.242 -1.105 0.00 0.00 H+0 HETATM 126 H UNK 0 5.627 -0.776 -2.415 0.00 0.00 H+0 HETATM 127 H UNK 0 5.420 2.748 -0.234 0.00 0.00 H+0 HETATM 128 H UNK 0 7.096 2.164 -0.641 0.00 0.00 H+0 HETATM 129 H UNK 0 6.257 3.273 -1.737 0.00 0.00 H+0 HETATM 130 H UNK 0 3.698 2.376 -1.699 0.00 0.00 H+0 HETATM 131 H UNK 0 2.939 0.917 -3.626 0.00 0.00 H+0 HETATM 132 H UNK 0 3.891 -0.434 -3.028 0.00 0.00 H+0 HETATM 133 H UNK 0 1.707 1.875 -2.000 0.00 0.00 H+0 HETATM 134 H UNK 0 0.761 -0.117 0.164 0.00 0.00 H+0 HETATM 135 H UNK 0 2.087 1.046 0.388 0.00 0.00 H+0 HETATM 136 H UNK 0 1.066 3.768 2.148 0.00 0.00 H+0 HETATM 137 H UNK 0 -0.463 -0.512 2.159 0.00 0.00 H+0 HETATM 138 H UNK 0 -2.152 0.614 4.880 0.00 0.00 H+0 HETATM 139 H UNK 0 1.021 1.745 6.454 0.00 0.00 H+0 HETATM 140 H UNK 0 1.442 -0.055 6.410 0.00 0.00 H+0 HETATM 141 H UNK 0 0.056 -2.110 4.840 0.00 0.00 H+0 HETATM 142 H UNK 0 -0.634 -2.882 6.292 0.00 0.00 H+0 HETATM 143 H UNK 0 -1.216 -3.369 4.628 0.00 0.00 H+0 HETATM 144 H UNK 0 -3.050 -2.352 6.580 0.00 0.00 H+0 HETATM 145 H UNK 0 -3.828 -1.102 4.561 0.00 0.00 H+0 HETATM 146 H UNK 0 -4.197 -5.549 3.773 0.00 0.00 H+0 HETATM 147 H UNK 0 -5.525 -5.221 4.938 0.00 0.00 H+0 HETATM 148 H UNK 0 -2.149 -1.882 2.213 0.00 0.00 H+0 HETATM 149 H UNK 0 -3.211 -1.538 0.685 0.00 0.00 H+0 HETATM 150 H UNK 0 -5.502 0.643 -1.157 0.00 0.00 H+0 HETATM 151 H UNK 0 -4.792 2.702 0.967 0.00 0.00 H+0 HETATM 152 H UNK 0 -4.334 2.645 -0.825 0.00 0.00 H+0 HETATM 153 H UNK 0 -6.268 3.785 -0.745 0.00 0.00 H+0 HETATM 154 H UNK 0 -6.893 1.434 1.237 0.00 0.00 H+0 HETATM 155 H UNK 0 -8.549 1.491 0.723 0.00 0.00 H+0 HETATM 156 H UNK 0 -10.672 1.431 0.963 0.00 0.00 H+0 HETATM 157 H UNK 0 -11.770 -1.285 1.959 0.00 0.00 H+0 HETATM 158 H UNK 0 -12.318 0.409 2.373 0.00 0.00 H+0 HETATM 159 H UNK 0 -10.711 -0.224 2.917 0.00 0.00 H+0 HETATM 160 H UNK 0 -11.499 -1.239 -0.219 0.00 0.00 H+0 HETATM 161 H UNK 0 -13.090 -1.653 -0.314 0.00 0.00 H+0 HETATM 162 H UNK 0 -16.020 -1.023 -2.697 0.00 0.00 H+0 HETATM 163 H UNK 0 -15.929 2.415 -3.637 0.00 0.00 H+0 HETATM 164 H UNK 0 -16.466 1.133 -4.744 0.00 0.00 H+0 HETATM 165 H UNK 0 -15.475 1.369 -0.984 0.00 0.00 H+0 HETATM 166 H UNK 0 -17.845 1.133 -0.845 0.00 0.00 H+0 HETATM 167 H UNK 0 -16.569 -1.356 -0.090 0.00 0.00 H+0 HETATM 168 H UNK 0 -16.326 0.094 1.952 0.00 0.00 H+0 HETATM 169 H UNK 0 -14.404 0.301 1.220 0.00 0.00 H+0 HETATM 170 H UNK 0 -14.449 -2.527 0.733 0.00 0.00 H+0 HETATM 171 H UNK 0 -10.889 0.446 -2.486 0.00 0.00 H+0 HETATM 172 H UNK 0 -9.718 -1.795 -1.178 0.00 0.00 H+0 HETATM 173 H UNK 0 -8.466 0.490 -2.035 0.00 0.00 H+0 HETATM 174 H UNK 0 -10.131 2.731 -0.917 0.00 0.00 H+0 HETATM 175 H UNK 0 -8.547 4.681 -3.707 0.00 0.00 H+0 HETATM 176 H UNK 0 -10.023 4.584 -2.642 0.00 0.00 H+0 HETATM 177 H UNK 0 -8.358 4.909 -1.943 0.00 0.00 H+0 HETATM 178 H UNK 0 -7.109 -1.072 2.124 0.00 0.00 H+0 HETATM 179 H UNK 0 -5.466 1.043 2.897 0.00 0.00 H+0 HETATM 180 H UNK 0 -5.016 -2.302 2.048 0.00 0.00 H+0 HETATM 181 H UNK 0 -5.957 -1.621 -0.757 0.00 0.00 H+0 HETATM 182 H UNK 0 -5.781 -5.121 -1.363 0.00 0.00 H+0 HETATM 183 H UNK 0 -6.391 -3.587 -2.026 0.00 0.00 H+0 HETATM 184 H UNK 0 -7.457 -4.620 -0.997 0.00 0.00 H+0 HETATM 185 H UNK 0 -1.212 2.378 -2.677 0.00 0.00 H+0 CONECT 1 2 92 93 CONECT 2 1 3 13 CONECT 3 2 4 94 95 CONECT 4 3 5 96 CONECT 5 4 6 7 CONECT 6 5 97 98 99 CONECT 7 5 8 100 101 CONECT 8 7 9 102 103 CONECT 9 8 10 104 CONECT 10 9 11 12 CONECT 11 10 105 106 107 CONECT 12 10 108 109 110 CONECT 13 2 14 111 112 CONECT 14 13 15 113 114 CONECT 15 14 16 17 18 CONECT 16 15 115 116 117 CONECT 17 15 118 119 120 CONECT 18 15 19 121 122 CONECT 19 18 20 123 CONECT 20 19 21 124 CONECT 21 20 22 125 126 CONECT 22 21 23 24 CONECT 23 22 127 128 129 CONECT 24 22 25 130 CONECT 25 24 26 131 132 CONECT 26 25 27 CONECT 27 26 28 89 133 CONECT 28 27 29 134 135 CONECT 29 28 30 CONECT 30 29 31 32 33 CONECT 31 30 CONECT 32 30 136 CONECT 33 30 34 CONECT 34 33 35 48 137 CONECT 35 34 36 CONECT 36 35 37 40 138 CONECT 37 36 38 39 CONECT 38 37 139 140 CONECT 39 37 CONECT 40 36 41 42 43 CONECT 41 40 141 142 143 CONECT 42 40 144 CONECT 43 40 44 48 145 CONECT 44 43 45 CONECT 45 44 46 47 CONECT 46 45 146 147 CONECT 47 45 CONECT 48 43 49 34 148 CONECT 49 48 50 CONECT 50 49 51 84 149 CONECT 51 50 52 CONECT 52 51 53 55 150 CONECT 53 52 54 151 152 CONECT 54 53 153 CONECT 55 52 56 82 154 CONECT 56 55 57 CONECT 57 56 58 77 155 CONECT 58 57 59 CONECT 59 58 60 61 156 CONECT 60 59 157 158 159 CONECT 61 59 62 75 160 CONECT 62 61 63 CONECT 63 62 64 73 161 CONECT 64 63 65 CONECT 65 64 66 69 162 CONECT 66 65 67 68 CONECT 67 66 163 164 CONECT 68 66 CONECT 69 65 70 71 165 CONECT 70 69 166 CONECT 71 69 72 73 167 CONECT 72 71 168 CONECT 73 71 74 63 169 CONECT 74 73 170 CONECT 75 61 76 77 171 CONECT 76 75 172 CONECT 77 75 78 57 173 CONECT 78 77 79 174 CONECT 79 78 80 81 CONECT 80 79 175 176 177 CONECT 81 79 CONECT 82 55 83 84 178 CONECT 83 82 179 CONECT 84 82 85 50 180 CONECT 85 84 86 181 CONECT 86 85 87 88 CONECT 87 86 182 183 184 CONECT 88 86 CONECT 89 27 90 91 CONECT 90 89 CONECT 91 89 185 CONECT 92 1 CONECT 93 1 CONECT 94 3 CONECT 95 3 CONECT 96 4 CONECT 97 6 CONECT 98 6 CONECT 99 6 CONECT 100 7 CONECT 101 7 CONECT 102 8 CONECT 103 8 CONECT 104 9 CONECT 105 11 CONECT 106 11 CONECT 107 11 CONECT 108 12 CONECT 109 12 CONECT 110 12 CONECT 111 13 CONECT 112 13 CONECT 113 14 CONECT 114 14 CONECT 115 16 CONECT 116 16 CONECT 117 16 CONECT 118 17 CONECT 119 17 CONECT 120 17 CONECT 121 18 CONECT 122 18 CONECT 123 19 CONECT 124 20 CONECT 125 21 CONECT 126 21 CONECT 127 23 CONECT 128 23 CONECT 129 23 CONECT 130 24 CONECT 131 25 CONECT 132 25 CONECT 133 27 CONECT 134 28 CONECT 135 28 CONECT 136 32 CONECT 137 34 CONECT 138 36 CONECT 139 38 CONECT 140 38 CONECT 141 41 CONECT 142 41 CONECT 143 41 CONECT 144 42 CONECT 145 43 CONECT 146 46 CONECT 147 46 CONECT 148 48 CONECT 149 50 CONECT 150 52 CONECT 151 53 CONECT 152 53 CONECT 153 54 CONECT 154 55 CONECT 155 57 CONECT 156 59 CONECT 157 60 CONECT 158 60 CONECT 159 60 CONECT 160 61 CONECT 161 63 CONECT 162 65 CONECT 163 67 CONECT 164 67 CONECT 165 69 CONECT 166 70 CONECT 167 71 CONECT 168 72 CONECT 169 73 CONECT 170 74 CONECT 171 75 CONECT 172 76 CONECT 173 77 CONECT 174 78 CONECT 175 80 CONECT 176 80 CONECT 177 80 CONECT 178 82 CONECT 179 83 CONECT 180 84 CONECT 181 85 CONECT 182 87 CONECT 183 87 CONECT 184 87 CONECT 185 91 MASTER 0 0 0 0 0 0 0 0 185 0 376 0 END SMILES for NP0009038 (Nosokomycin D)[H]OC(=O)[C@]([H])(OC([H])([H])C(\[H])=C(\C([H])([H])[H])C([H])([H])C(\[H])=C(/[H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C(=C([H])[H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])O[P@@](=O)(O[H])O[C@@]1([H])O[C@]([H])(C(=O)N([H])[H])[C@](O[H])(C([H])([H])[H])[C@]([H])(OC(=O)N([H])[H])[C@@]1([H])O[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]3([H])O[C@]([H])(C(=O)N([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@]([H])(O[H])[C@@]2([H])N([H])C(=O)C([H])([H])[H])[C@]([H])(O[H])[C@@]1([H])N([H])C(=O)C([H])([H])[H] INCHI for NP0009038 (Nosokomycin D)InChI=1S/C58H94N5O27P/c1-27(2)15-14-17-28(3)18-19-30(5)20-23-57(9,10)22-13-12-16-29(4)21-24-80-35(51(74)75)26-81-91(78,79)90-55-46(47(89-56(61)76)58(11,77)48(88-55)50(60)73)87-53-37(63-33(8)66)39(68)44(34(25-64)83-53)85-52-36(62-32(7)65)38(67)43(31(6)82-52)84-54-42(71)40(69)41(70)45(86-54)49(59)72/h12-13,15,18,21,31,34-48,52-55,64,67-71,77H,5,14,16-17,19-20,22-26H2,1-4,6-11H3,(H2,59,72)(H2,60,73)(H2,61,76)(H,62,65)(H,63,66)(H,74,75)(H,78,79)/b13-12+,28-18+,29-21-/t31-,34-,35-,36-,37-,38-,39-,40+,41+,42-,43-,44-,45+,46-,47-,48-,52+,53+,54-,55-,58+/m1/s1 3D Structure for NP0009038 (Nosokomycin D) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C58H94N5O27P | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1324.3720 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1323.58738 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R)-3-[({[(2R,3R,4R,5S,6S)-6-carbamoyl-3-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6S)-6-carbamoyl-3,4,5-trihydroxyoxan-2-yl]oxy}-3-acetamido-4-hydroxy-6-methyloxan-2-yl]oxy}-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-(carbamoyloxy)-5-hydroxy-5-methyloxan-2-yl]oxy}(hydroxy)phosphoryl)oxy]-2-{[(2Z,5E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,5,13,17-tetraen-1-yl]oxy}propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R)-3-({[(2R,3R,4R,5S,6S)-6-carbamoyl-3-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6S)-6-carbamoyl-3,4,5-trihydroxyoxan-2-yl]oxy}-3-acetamido-4-hydroxy-6-methyloxan-2-yl]oxy}-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-(carbamoyloxy)-5-hydroxy-5-methyloxan-2-yl]oxy(hydroxy)phosphoryl}oxy)-2-{[(2Z,5E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,5,13,17-tetraen-1-yl]oxy}propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | C[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]3[C@@H](OP(O)(=O)OC[C@@H](OC\C=C(\C)C\C=C\CC(C)(C)CCC(=C)C\C=C(/C)CCC=C(C)C)C(O)=O)O[C@H](C(N)=O)[C@@](C)(O)[C@@H]3OC(N)=O)O[C@@H]2CO)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(N)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C58H94N5O27P/c1-27(2)15-14-17-28(3)18-19-30(5)20-23-57(9,10)22-13-12-16-29(4)21-24-80-35(51(74)75)26-81-91(78,79)90-55-46(47(89-56(61)76)58(11,77)48(88-55)50(60)73)87-53-37(63-33(8)66)39(68)44(34(25-64)83-53)85-52-36(62-32(7)65)38(67)43(31(6)82-52)84-54-42(71)40(69)41(70)45(86-54)49(59)72/h12-13,15,18,21,31,34-48,52-55,64,67-71,77H,5,14,16-17,19-20,22-26H2,1-4,6-11H3,(H2,59,72)(H2,60,73)(H2,61,76)(H,62,65)(H,63,66)(H,74,75)(H,78,79)/b13-12+,28-18+,29-21-/t31-,34-,35-,36-,37-,38-,39-,40+,41+,42-,43-,44-,45+,46-,47-,48-,52+,53+,54-,55-,58+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | HAFIOCYTDXYWKI-WKIRDRJHSA-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 | NPA008382 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 102041022 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
