Showing NP-Card for Monodechlorovancomycin 2 (NP0005649)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 02:50:43 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:52:36 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0005649 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Monodechlorovancomycin 2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Monodechlorovancomycin 2 is found in Amycolatopsis orientalis. Monodechlorovancomycin 2 was first documented in 2003 (PMID: 12830913). Based on a literature review very few articles have been published on Monodechlorovancomycin 2. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0005649 (Monodechlorovancomycin 2)
Mrv1652307012118033D
176185 0 0 0 0 999 V2000
9.0977 0.2221 2.4452 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7285 -0.3522 1.2916 N 0 0 1 0 0 0 0 0 0 0 0 0
9.1399 -1.5810 0.8381 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2519 -2.0433 -0.5457 C 0 0 1 0 0 0 0 0 0 0 0 0
10.7102 -2.1572 -0.9594 C 0 0 2 0 0 0 0 0 0 0 0 0
11.4087 -0.8381 -1.0284 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0293 -3.0820 -2.0535 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7161 -1.6072 1.3620 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5063 -2.1963 2.4291 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7153 -0.9448 0.6390 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3158 -0.7654 0.9407 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7821 -1.8150 1.8331 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1061 -1.7001 3.0469 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9712 -2.9085 1.4626 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6102 -3.0498 1.0091 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7836 -3.6502 2.1936 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3689 -4.9729 2.5397 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9785 -6.1457 1.8656 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2275 -5.0177 3.4482 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9820 -1.7692 0.6669 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9395 -1.0375 1.7597 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4907 -1.3030 -0.5844 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1697 -1.1790 -1.1579 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0095 -2.1796 -2.1567 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.2500 -3.0984 -1.4137 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7098 -2.6688 -1.6029 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8871 -1.9182 -2.5696 O 0 0 0 0 0 0 0 0 0 0 0 0
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-4.9984 -3.0514 0.6371 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0827 -4.2120 1.5153 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6881 -3.9179 2.6744 O 0 0 0 0 0 0 0 0 0 0 0 0
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-5.0349 -6.5546 0.5257 C 0 0 2 0 0 0 0 0 0 0 0 0
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-7.2173 -6.7807 1.5379 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.9299 -10.1359 1.3472 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.7864 -10.2001 0.5777 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3325 -9.1567 -0.1695 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1950 -9.2611 -0.9054 O 0 0 0 0 0 0 0 0 0 0 0 0
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-2.4097 -5.5415 -0.5602 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2200 -4.5908 -1.5256 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.2678 -2.1250 0.9720 C 0 0 2 0 0 0 0 0 0 0 0 0
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-4.1499 1.5003 -0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2275 1.1310 1.1632 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0151 0.0022 1.5721 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2685 2.5745 -0.5715 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9615 1.9956 -0.9518 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.3073 0.2620 -1.4626 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5999 1.2729 -1.6750 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2747 2.6023 -1.4978 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9622 2.9973 -1.1526 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3527 4.3261 -0.9706 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9086 5.1454 0.0427 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8310 4.4242 1.2907 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5302 5.2823 2.3328 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0060 4.4814 3.4848 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9102 3.4596 3.8488 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8077 5.9727 2.7832 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5128 7.2542 3.1793 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6649 6.0046 1.5122 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7324 6.8259 1.6657 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7453 6.3511 0.3717 C 0 0 2 0 0 0 0 0 0 0 0 0
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-1.8103 8.0540 -1.1241 C 0 0 2 0 0 0 0 0 0 0 0 0
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-3.7388 9.5752 -1.1221 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3195 10.8991 -0.6550 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6181 8.5237 -0.7240 N 0 0 1 0 0 0 0 0 0 0 0 0
-3.6378 9.5678 -2.6178 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1073 10.7271 -3.1618 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8790 8.3880 -3.1441 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7909 7.2144 -3.3073 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.3386 3.6279 -1.6228 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4847 3.0183 -0.7924 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4617 3.0901 0.5553 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4179 2.4154 1.3801 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4047 1.6687 0.7600 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4506 1.6382 -0.6223 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4601 2.3361 -1.4023 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9569 2.2240 -3.1516 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.1919 0.5908 1.5866 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4830 0.2179 2.7614 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7487 0.1297 3.3502 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9822 1.3369 2.2475 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1132 -0.1723 2.7109 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5050 0.3423 0.4794 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6643 -2.4327 1.4803 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8825 -3.1121 -0.5841 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6372 -1.5090 -1.2809 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1535 -2.7046 -0.0134 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3053 -0.9043 -1.7170 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7718 -0.0430 -1.4857 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7871 -0.5398 -0.0481 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1278 -2.9863 -2.3390 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.0911 -0.4854 -0.2823 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.4341 -3.9065 1.5371 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5508 -3.8214 0.1823 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9437 -2.9555 3.0484 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7121 -3.6666 1.9675 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7099 -6.6699 1.3188 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0376 -6.5483 1.8591 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2246 -0.8983 -1.2875 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.2049 -2.3847 1.1590 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0363 -5.9101 2.2504 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8286 -6.1898 -0.5373 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2052 -6.3410 -1.3931 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5742 -8.8519 1.9661 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2153 -11.1823 2.6612 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.5692 -9.9995 -1.0174 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3086 -5.2455 0.5415 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0224 -4.2019 -3.6868 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.7457 -9.4116 -2.7490 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.9231 -0.0511 2.6787 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.5481 1.0462 -2.3812 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1826 5.3591 -0.1334 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2434 6.0142 2.0255 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0489 5.1128 4.4262 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9750 4.0070 3.3082 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7965 2.6877 3.2216 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.3617 7.7084 3.3517 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0564 4.9547 1.4001 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.9559 7.0770 0.7760 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7706 8.0595 -0.6629 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.7707 11.1300 0.3103 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1628 11.7275 -1.3430 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3647 10.7375 -0.3596 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0743 8.7136 0.2007 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3604 8.3697 -1.4263 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6939 9.4806 -2.9955 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5786 11.2745 -2.5622 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5837 8.6761 -4.2013 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7890 7.6471 -3.6198 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4921 6.6164 -4.2117 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9938 6.6255 -2.4190 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7982 3.6801 1.2303 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2377 2.7126 2.4499 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2055 1.2122 -1.3308 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1770 0.9488 1.8660 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7869 0.8064 3.4761 H 0 0 0 0 0 0 0 0 0 0 0 0
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15 16 1 0 0 0 0
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67 91 1 0 0 0 0
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65 23 1 0 0 0 0
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68 63 1 0 0 0 0
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52 47 1 0 0 0 0
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1103 1 0 0 0 0
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6109 1 0 0 0 0
6110 1 0 0 0 0
6111 1 0 0 0 0
7112 1 0 0 0 0
7113 1 0 0 0 0
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10115 1 0 0 0 0
11116 1 6 0 0 0
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26125 1 0 0 0 0
27126 1 1 0 0 0
30127 1 0 0 0 0
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34129 1 0 0 0 0
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M END
3D MOL for NP0005649 (Monodechlorovancomycin 2)
RDKit 3D
176185 0 0 0 0 0 0 0 0999 V2000
9.0977 0.2221 2.4452 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7285 -0.3522 1.2916 N 0 0 0 0 0 0 0 0 0 0 0 0
9.1399 -1.5810 0.8381 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2519 -2.0433 -0.5457 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7102 -2.1572 -0.9594 C 0 0 2 0 0 0 0 0 0 0 0 0
11.4087 -0.8381 -1.0284 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0293 -3.0820 -2.0535 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7161 -1.6072 1.3620 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5063 -2.1963 2.4291 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7153 -0.9448 0.6390 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3158 -0.7654 0.9407 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7821 -1.8150 1.8331 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1061 -1.7001 3.0469 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9712 -2.9085 1.4626 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6102 -3.0498 1.0091 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7836 -3.6502 2.1936 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3689 -4.9729 2.5397 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9785 -6.1457 1.8656 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2275 -5.0177 3.4482 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9820 -1.7692 0.6669 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9395 -1.0375 1.7597 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4907 -1.3030 -0.5844 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1697 -1.1790 -1.1579 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0095 -2.1796 -2.1567 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8662 -2.8086 -2.8306 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3961 -2.5692 -2.4454 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2500 -3.0984 -1.4137 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7098 -2.6688 -1.6029 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8871 -1.9182 -2.5696 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7653 -3.1190 -0.7389 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9984 -3.0514 0.6371 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0827 -4.2120 1.5153 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6881 -3.9179 2.6744 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7053 -5.5443 1.4617 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0349 -6.5546 0.5257 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5055 -6.8224 0.5118 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2173 -6.7807 1.5379 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1132 -7.1149 -0.7217 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2659 -7.8535 0.6240 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6597 -8.9266 1.3471 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9299 -10.1359 1.3472 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3859 -11.1969 2.1016 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7864 -10.2001 0.5777 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3325 -9.1567 -0.1695 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1950 -9.2611 -0.9054 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0597 -7.9990 -0.1491 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5644 -6.8494 -1.0031 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4097 -5.5415 -0.5602 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2200 -4.5908 -1.5256 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1739 -4.9541 -2.8914 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3231 -6.2581 -3.2789 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5248 -7.2624 -2.3396 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6386 -8.4847 -2.9101 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2678 -2.1250 0.9720 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3775 -2.5626 0.3657 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7174 -0.7295 0.6317 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6544 -0.3092 -0.6745 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8569 0.8190 -1.0389 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1499 1.5003 -0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2275 1.1310 1.1632 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0151 0.0022 1.5721 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2685 2.5745 -0.5715 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9615 1.9956 -0.9518 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6090 0.7056 -1.1117 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3073 0.2620 -1.4626 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5999 1.2729 -1.6750 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2747 2.6023 -1.4978 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9622 2.9973 -1.1526 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3527 4.3261 -0.9706 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9086 5.1454 0.0427 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8310 4.4242 1.2907 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5302 5.2823 2.3328 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0060 4.4814 3.4848 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9102 3.4596 3.8488 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8077 5.9727 2.7832 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5128 7.2542 3.1793 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6649 6.0046 1.5122 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7324 6.8259 1.6657 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7453 6.3511 0.3717 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4180 6.9335 -0.6631 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8103 8.0540 -1.1241 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3600 9.3811 -0.5756 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7388 9.5752 -1.1221 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3195 10.8991 -0.6550 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6181 8.5237 -0.7240 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6378 9.5678 -2.6178 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1073 10.7271 -3.1618 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8790 8.3880 -3.1441 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7909 7.2144 -3.3073 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6859 8.1225 -2.4831 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3386 3.6279 -1.6228 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4847 3.0183 -0.7924 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4617 3.0901 0.5553 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4179 2.4154 1.3801 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4047 1.6687 0.7600 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4506 1.6382 -0.6223 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4601 2.3361 -1.4023 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9569 2.2240 -3.1516 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.1919 0.5908 1.5866 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4830 0.2179 2.7614 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7487 0.1297 3.3502 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9822 1.3369 2.2475 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1132 -0.1723 2.7109 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5050 0.3423 0.4794 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6643 -2.4327 1.4803 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8825 -3.1121 -0.5841 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6372 -1.5090 -1.2809 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1535 -2.7046 -0.0134 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3053 -0.9043 -1.7170 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7718 -0.0430 -1.4857 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7871 -0.5398 -0.0481 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1278 -2.9863 -2.3390 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9946 -4.1772 -1.7064 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4978 -2.9776 -3.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0911 -0.4854 -0.2823 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8062 -0.8500 -0.0635 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4341 -3.9065 1.5371 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5508 -3.8214 0.1823 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9437 -2.9555 3.0484 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7121 -3.6666 1.9675 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7099 -6.6699 1.3188 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0376 -6.5483 1.8591 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2246 -0.8983 -1.2875 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5201 -1.6280 -0.3055 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7896 -2.4410 -3.4029 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0090 -2.5703 -0.5258 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5758 -3.5910 -1.2999 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2049 -2.3847 1.1590 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0363 -5.9101 2.2504 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8286 -6.1898 -0.5373 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2052 -6.3410 -1.3931 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5742 -8.8519 1.9661 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2153 -11.1823 2.6612 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2373 -11.1651 0.5947 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5692 -9.9995 -1.0174 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3086 -5.2455 0.5415 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0224 -4.2019 -3.6868 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2768 -6.5186 -4.3494 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7457 -9.4116 -2.7490 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4652 -2.3342 2.0136 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3012 -2.9061 -0.5513 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1349 -0.6537 -1.6342 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9870 0.9988 -2.1461 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7747 1.6050 2.0833 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9231 -0.0511 2.6787 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4842 -0.0351 -1.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5481 1.0462 -2.3812 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1826 5.3591 -0.1334 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2434 6.0142 2.0255 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0489 5.1128 4.4262 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9750 4.0070 3.3082 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7965 2.6877 3.2216 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2551 5.3442 3.5708 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3617 7.7084 3.3517 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0564 4.9547 1.4001 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5865 6.3033 1.7137 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9559 7.0770 0.7760 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7706 8.0595 -0.6629 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2543 9.4254 0.5020 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6703 10.1501 -1.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7707 11.1300 0.3103 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1628 11.7275 -1.3430 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3647 10.7375 -0.3596 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0743 8.7136 0.2007 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3604 8.3697 -1.4263 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6939 9.4806 -2.9955 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5786 11.2745 -2.5622 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5837 8.6761 -4.2013 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7890 7.6471 -3.6198 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4921 6.6164 -4.2117 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9938 6.6255 -2.4190 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7982 3.6801 1.2303 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2377 2.7126 2.4499 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2055 1.2122 -1.3308 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1770 0.9488 1.8660 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7869 0.8064 3.4761 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
5 7 1 0
3 8 1 0
8 9 2 0
8 10 1 0
10 11 1 0
11 12 1 0
12 13 2 0
12 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
17 19 2 0
15 20 1 0
20 21 2 0
20 22 1 0
22 23 1 0
23 24 1 0
24 25 2 0
24 26 1 0
26 27 1 0
27 28 1 0
28 29 2 0
28 30 1 0
30 31 1 0
31 32 1 0
32 33 2 0
32 34 1 0
34 35 1 0
35 36 1 0
36 37 2 0
36 38 1 0
35 39 1 0
39 40 2 0
40 41 1 0
41 42 1 0
41 43 2 0
43 44 1 0
44 45 1 0
44 46 2 0
46 47 1 0
47 48 2 0
48 49 1 0
49 50 2 0
50 51 1 0
51 52 2 0
52 53 1 0
31 54 1 0
54 55 1 0
54 56 1 0
56 57 2 0
57 58 1 0
58 59 2 0
59 60 1 0
60 61 2 0
59 62 1 0
62 63 1 0
63 64 2 0
64 65 1 0
65 66 2 0
66 67 1 0
67 68 2 0
68 69 1 0
69 70 1 0
70 71 1 0
71 72 1 0
72 73 1 0
73 74 1 0
72 75 1 0
75 76 1 0
75 77 1 0
77 78 1 0
77 79 1 0
79 80 1 0
80 81 1 0
81 82 1 0
82 83 1 0
83 84 1 0
83 85 1 6
83 86 1 0
86 87 1 0
86 88 1 0
88 89 1 0
88 90 1 0
67 91 1 0
91 92 1 0
92 93 2 0
93 94 1 0
94 95 2 0
95 96 1 0
96 97 2 0
97 98 1 0
95 99 1 0
99100 1 0
99 11 1 0
65 23 1 0
79 70 1 0
90 81 1 0
97 92 1 0
49 27 1 0
61 56 1 0
68 63 1 0
46 39 1 0
52 47 1 0
1101 1 0
1102 1 0
1103 1 0
2104 1 0
3105 1 1
4106 1 0
4107 1 0
5108 1 1
6109 1 0
6110 1 0
6111 1 0
7112 1 0
7113 1 0
7114 1 0
10115 1 0
11116 1 6
14117 1 0
15118 1 6
16119 1 0
16120 1 0
18121 1 0
18122 1 0
22123 1 0
23124 1 1
26125 1 0
27126 1 1
30127 1 0
31128 1 1
34129 1 0
35130 1 6
38131 1 0
40132 1 0
42133 1 0
43134 1 0
45135 1 0
48136 1 0
50137 1 0
51138 1 0
53139 1 0
54140 1 1
55141 1 0
57142 1 0
58143 1 0
60144 1 0
61145 1 0
64146 1 0
66147 1 0
70148 1 6
72149 1 6
73150 1 0
73151 1 0
74152 1 0
75153 1 1
76154 1 0
77155 1 6
78156 1 0
79157 1 1
81158 1 1
82159 1 0
82160 1 0
84161 1 0
84162 1 0
84163 1 0
85164 1 0
85165 1 0
86166 1 6
87167 1 0
88168 1 6
89169 1 0
89170 1 0
89171 1 0
93172 1 0
94173 1 0
96174 1 0
99175 1 1
100176 1 0
M END
3D SDF for NP0005649 (Monodechlorovancomycin 2)
Mrv1652307012118033D
176185 0 0 0 0 999 V2000
9.0977 0.2221 2.4452 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7285 -0.3522 1.2916 N 0 0 1 0 0 0 0 0 0 0 0 0
9.1399 -1.5810 0.8381 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2519 -2.0433 -0.5457 C 0 0 1 0 0 0 0 0 0 0 0 0
10.7102 -2.1572 -0.9594 C 0 0 2 0 0 0 0 0 0 0 0 0
11.4087 -0.8381 -1.0284 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0293 -3.0820 -2.0535 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7161 -1.6072 1.3620 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5063 -2.1963 2.4291 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7153 -0.9448 0.6390 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3158 -0.7654 0.9407 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7821 -1.8150 1.8331 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1061 -1.7001 3.0469 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9712 -2.9085 1.4626 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6102 -3.0498 1.0091 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7836 -3.6502 2.1936 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3689 -4.9729 2.5397 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9785 -6.1457 1.8656 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2275 -5.0177 3.4482 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9820 -1.7692 0.6669 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9395 -1.0375 1.7597 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4907 -1.3030 -0.5844 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1697 -1.1790 -1.1579 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0095 -2.1796 -2.1567 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8662 -2.8086 -2.8306 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3961 -2.5692 -2.4454 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2500 -3.0984 -1.4137 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7098 -2.6688 -1.6029 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8871 -1.9182 -2.5696 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7653 -3.1190 -0.7389 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9984 -3.0514 0.6371 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0827 -4.2120 1.5153 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6881 -3.9179 2.6744 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7053 -5.5443 1.4617 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0349 -6.5546 0.5257 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5055 -6.8224 0.5118 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2173 -6.7807 1.5379 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1132 -7.1149 -0.7217 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2659 -7.8535 0.6240 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6597 -8.9266 1.3471 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9299 -10.1359 1.3472 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3859 -11.1969 2.1016 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7864 -10.2001 0.5777 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3325 -9.1567 -0.1695 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1950 -9.2611 -0.9054 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0597 -7.9990 -0.1491 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5644 -6.8494 -1.0031 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4097 -5.5415 -0.5602 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2200 -4.5908 -1.5256 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1739 -4.9541 -2.8914 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3231 -6.2581 -3.2789 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5248 -7.2624 -2.3396 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6386 -8.4847 -2.9101 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2678 -2.1250 0.9720 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3775 -2.5626 0.3657 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7174 -0.7295 0.6317 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6544 -0.3092 -0.6745 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8569 0.8190 -1.0389 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1499 1.5003 -0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2275 1.1310 1.1632 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0151 0.0022 1.5721 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2685 2.5745 -0.5715 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9615 1.9956 -0.9518 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6090 0.7056 -1.1117 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3073 0.2620 -1.4626 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5999 1.2729 -1.6750 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2747 2.6023 -1.4978 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9622 2.9973 -1.1526 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3527 4.3261 -0.9706 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9086 5.1454 0.0427 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8310 4.4242 1.2907 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5302 5.2823 2.3328 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0060 4.4814 3.4848 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9102 3.4596 3.8488 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8077 5.9727 2.7832 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5128 7.2542 3.1793 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6649 6.0046 1.5122 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7324 6.8259 1.6657 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7453 6.3511 0.3717 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4180 6.9335 -0.6631 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8103 8.0540 -1.1241 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3600 9.3811 -0.5756 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7388 9.5752 -1.1221 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3195 10.8991 -0.6550 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6181 8.5237 -0.7240 N 0 0 1 0 0 0 0 0 0 0 0 0
-3.6378 9.5678 -2.6178 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1073 10.7271 -3.1618 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8790 8.3880 -3.1441 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7909 7.2144 -3.3073 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6859 8.1225 -2.4831 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3386 3.6279 -1.6228 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4847 3.0183 -0.7924 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4617 3.0901 0.5553 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4179 2.4154 1.3801 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4047 1.6687 0.7600 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4506 1.6382 -0.6223 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4601 2.3361 -1.4023 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9569 2.2240 -3.1516 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.1919 0.5908 1.5866 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4830 0.2179 2.7614 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7487 0.1297 3.3502 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9822 1.3369 2.2475 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1132 -0.1723 2.7109 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5050 0.3423 0.4794 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6643 -2.4327 1.4803 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8825 -3.1121 -0.5841 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6372 -1.5090 -1.2809 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1535 -2.7046 -0.0134 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3053 -0.9043 -1.7170 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7718 -0.0430 -1.4857 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7871 -0.5398 -0.0481 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1278 -2.9863 -2.3390 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9946 -4.1772 -1.7064 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4978 -2.9776 -3.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0911 -0.4854 -0.2823 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8062 -0.8500 -0.0635 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4341 -3.9065 1.5371 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5508 -3.8214 0.1823 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9437 -2.9555 3.0484 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7121 -3.6666 1.9675 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7099 -6.6699 1.3188 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0376 -6.5483 1.8591 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2246 -0.8983 -1.2875 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5201 -1.6280 -0.3055 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7896 -2.4410 -3.4029 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0090 -2.5703 -0.5258 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5758 -3.5910 -1.2999 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2049 -2.3847 1.1590 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0363 -5.9101 2.2504 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8286 -6.1898 -0.5373 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2052 -6.3410 -1.3931 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5742 -8.8519 1.9661 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2153 -11.1823 2.6612 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2373 -11.1651 0.5947 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5692 -9.9995 -1.0174 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3086 -5.2455 0.5415 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0224 -4.2019 -3.6868 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2768 -6.5186 -4.3494 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7457 -9.4116 -2.7490 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4652 -2.3342 2.0136 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3012 -2.9061 -0.5513 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1349 -0.6537 -1.6342 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9870 0.9988 -2.1461 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7747 1.6050 2.0833 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9231 -0.0511 2.6787 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4842 -0.0351 -1.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5481 1.0462 -2.3812 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1826 5.3591 -0.1334 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2434 6.0142 2.0255 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0489 5.1128 4.4262 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9750 4.0070 3.3082 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7965 2.6877 3.2216 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2551 5.3442 3.5708 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3617 7.7084 3.3517 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0564 4.9547 1.4001 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5865 6.3033 1.7137 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9559 7.0770 0.7760 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7706 8.0595 -0.6629 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2543 9.4254 0.5020 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6703 10.1501 -1.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7707 11.1300 0.3103 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1628 11.7275 -1.3430 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3647 10.7375 -0.3596 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0743 8.7136 0.2007 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3604 8.3697 -1.4263 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6939 9.4806 -2.9955 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5786 11.2745 -2.5622 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5837 8.6761 -4.2013 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7890 7.6471 -3.6198 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4921 6.6164 -4.2117 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9938 6.6255 -2.4190 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7982 3.6801 1.2303 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2377 2.7126 2.4499 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2055 1.2122 -1.3308 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1770 0.9488 1.8660 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7869 0.8064 3.4761 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
3 8 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
15 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
35 39 1 0 0 0 0
39 40 2 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
41 43 2 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
44 46 2 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
50 51 1 0 0 0 0
51 52 2 0 0 0 0
52 53 1 0 0 0 0
31 54 1 0 0 0 0
54 55 1 0 0 0 0
54 56 1 0 0 0 0
56 57 2 0 0 0 0
57 58 1 0 0 0 0
58 59 2 0 0 0 0
59 60 1 0 0 0 0
60 61 2 0 0 0 0
59 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 2 0 0 0 0
64 65 1 0 0 0 0
65 66 2 0 0 0 0
66 67 1 0 0 0 0
67 68 2 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
72 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
77 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
83 85 1 6 0 0 0
83 86 1 0 0 0 0
86 87 1 0 0 0 0
86 88 1 0 0 0 0
88 89 1 0 0 0 0
88 90 1 0 0 0 0
67 91 1 0 0 0 0
91 92 1 0 0 0 0
92 93 2 0 0 0 0
93 94 1 0 0 0 0
94 95 2 0 0 0 0
95 96 1 0 0 0 0
96 97 2 0 0 0 0
97 98 1 0 0 0 0
95 99 1 0 0 0 0
99100 1 0 0 0 0
99 11 1 0 0 0 0
65 23 1 0 0 0 0
79 70 1 0 0 0 0
90 81 1 0 0 0 0
97 92 1 0 0 0 0
49 27 1 0 0 0 0
61 56 1 0 0 0 0
68 63 1 0 0 0 0
46 39 1 0 0 0 0
52 47 1 0 0 0 0
1101 1 0 0 0 0
1102 1 0 0 0 0
1103 1 0 0 0 0
2104 1 0 0 0 0
3105 1 1 0 0 0
4106 1 0 0 0 0
4107 1 0 0 0 0
5108 1 1 0 0 0
6109 1 0 0 0 0
6110 1 0 0 0 0
6111 1 0 0 0 0
7112 1 0 0 0 0
7113 1 0 0 0 0
7114 1 0 0 0 0
10115 1 0 0 0 0
11116 1 6 0 0 0
14117 1 0 0 0 0
15118 1 6 0 0 0
16119 1 0 0 0 0
16120 1 0 0 0 0
18121 1 0 0 0 0
18122 1 0 0 0 0
22123 1 0 0 0 0
23124 1 1 0 0 0
26125 1 0 0 0 0
27126 1 1 0 0 0
30127 1 0 0 0 0
31128 1 1 0 0 0
34129 1 0 0 0 0
35130 1 6 0 0 0
38131 1 0 0 0 0
40132 1 0 0 0 0
42133 1 0 0 0 0
43134 1 0 0 0 0
45135 1 0 0 0 0
48136 1 0 0 0 0
50137 1 0 0 0 0
51138 1 0 0 0 0
53139 1 0 0 0 0
54140 1 1 0 0 0
55141 1 0 0 0 0
57142 1 0 0 0 0
58143 1 0 0 0 0
60144 1 0 0 0 0
61145 1 0 0 0 0
64146 1 0 0 0 0
66147 1 0 0 0 0
70148 1 6 0 0 0
72149 1 6 0 0 0
73150 1 0 0 0 0
73151 1 0 0 0 0
74152 1 0 0 0 0
75153 1 1 0 0 0
76154 1 0 0 0 0
77155 1 6 0 0 0
78156 1 0 0 0 0
79157 1 1 0 0 0
81158 1 1 0 0 0
82159 1 0 0 0 0
82160 1 0 0 0 0
84161 1 0 0 0 0
84162 1 0 0 0 0
84163 1 0 0 0 0
85164 1 0 0 0 0
85165 1 0 0 0 0
86166 1 6 0 0 0
87167 1 0 0 0 0
88168 1 6 0 0 0
89169 1 0 0 0 0
89170 1 0 0 0 0
89171 1 0 0 0 0
93172 1 0 0 0 0
94173 1 0 0 0 0
96174 1 0 0 0 0
99175 1 1 0 0 0
100176 1 0 0 0 0
M END
> <DATABASE_ID>
NP0005649
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@@]1([H])N([H])C(=O)[C@@]2([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]3([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])C4=C([H])C([H])=C(OC5=C(O[C@]6([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]6([H])O[C@@]6([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@](N([H])[H])(C([H])([H])[H])C6([H])[H])C(OC6=C([H])C([H])=C(C([H])=C6[H])[C@@]2([H])O[H])=C([H])C3=C5[H])C(Cl)=C4[H])C([H])([H])C(=O)N([H])[H])C2=C([H])C([H])=C(O[H])C(=C2[H])C2=C(O[H])C([H])=C(O[H])C([H])=C12
> <INCHI_IDENTIFIER>
InChI=1S/C66H76ClN9O24/c1-24(2)14-35(70-5)58(87)75-50-52(83)28-9-13-39(34(67)16-28)97-41-18-29-17-40(55(41)100-65-56(54(85)53(84)42(23-77)98-65)99-44-22-66(4,69)57(86)25(3)95-44)96-31-10-6-26(7-11-31)51(82)49-63(92)74-48(64(93)94)33-19-30(78)20-38(80)45(33)32-15-27(8-12-37(32)79)46(60(89)76-49)73-61(90)47(29)72-59(88)36(21-43(68)81)71-62(50)91/h6-13,15-20,24-25,35-36,42,44,46-54,56-57,65,70,77-80,82-86H,14,21-23,69H2,1-5H3,(H2,68,81)(H,71,91)(H,72,88)(H,73,90)(H,74,92)(H,75,87)(H,76,89)(H,93,94)/t25-,35+,36-,42+,44+,46+,47-,48-,49-,50+,51+,52+,53+,54+,56-,57-,65-,66-/m0/s1
> <INCHI_KEY>
VLPGMAYFKJWDJA-CFFSOSBRSA-N
> <FORMULA>
C66H76ClN9O24
> <MOLECULAR_WEIGHT>
1414.82
> <EXACT_MASS>
1413.4691721
> <JCHEM_ACCEPTOR_COUNT>
24
> <JCHEM_ATOM_COUNT>
176
> <JCHEM_AVERAGE_POLARIZABILITY>
140.7680278512187
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
19
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,2R,18R,19R,22S,25S,28R,40S)-48-{[(2S,3S,4R,5S,6R)-3-{[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-22-(carbamoylmethyl)-47-chloro-2,18,32,35,37-pentahydroxy-19-[(2R)-4-methyl-2-(methylamino)pentanamido]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2^{3,6}.2^{14,17}.1^{8,12}.1^{29,33}.0^{10,25}.0^{34,39}]pentaconta-3,5,8,10,12(48),14,16,29,31,33(45),34,36,38,46,49-pentadecaene-40-carboxylic acid
> <ALOGPS_LOGP>
0.62
> <JCHEM_LOGP>
-4.995838627087552
> <ALOGPS_LOGS>
-3.71
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
8.840455779890481
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.876281126444424
> <JCHEM_PKA_STRONGEST_BASIC>
10.142933463197453
> <JCHEM_POLAR_SURFACE_AREA>
530.4900000000002
> <JCHEM_REFRACTIVITY>
341.8036999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.74e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,18R,19R,22S,25S,28R,40S)-48-{[(2S,3S,4R,5S,6R)-3-{[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-22-(carbamoylmethyl)-47-chloro-2,18,32,35,37-pentahydroxy-19-[(2R)-4-methyl-2-(methylamino)pentanamido]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2^{3,6}.2^{14,17}.1^{8,12}.1^{29,33}.0^{10,25}.0^{34,39}]pentaconta-3,5,8,10,12(48),14,16,29,31,33(45),34,36,38,46,49-pentadecaene-40-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0005649 (Monodechlorovancomycin 2)
RDKit 3D
176185 0 0 0 0 0 0 0 0999 V2000
9.0977 0.2221 2.4452 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7285 -0.3522 1.2916 N 0 0 0 0 0 0 0 0 0 0 0 0
9.1399 -1.5810 0.8381 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2519 -2.0433 -0.5457 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7102 -2.1572 -0.9594 C 0 0 2 0 0 0 0 0 0 0 0 0
11.4087 -0.8381 -1.0284 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0293 -3.0820 -2.0535 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7161 -1.6072 1.3620 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5063 -2.1963 2.4291 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7153 -0.9448 0.6390 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3158 -0.7654 0.9407 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7821 -1.8150 1.8331 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1061 -1.7001 3.0469 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9712 -2.9085 1.4626 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6102 -3.0498 1.0091 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7836 -3.6502 2.1936 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3689 -4.9729 2.5397 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9785 -6.1457 1.8656 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2275 -5.0177 3.4482 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9820 -1.7692 0.6669 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9395 -1.0375 1.7597 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4907 -1.3030 -0.5844 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1697 -1.1790 -1.1579 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0095 -2.1796 -2.1567 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8662 -2.8086 -2.8306 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3961 -2.5692 -2.4454 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2500 -3.0984 -1.4137 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7098 -2.6688 -1.6029 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8871 -1.9182 -2.5696 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7653 -3.1190 -0.7389 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9984 -3.0514 0.6371 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0827 -4.2120 1.5153 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6881 -3.9179 2.6744 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7053 -5.5443 1.4617 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0349 -6.5546 0.5257 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5055 -6.8224 0.5118 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2173 -6.7807 1.5379 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1132 -7.1149 -0.7217 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2659 -7.8535 0.6240 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6597 -8.9266 1.3471 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9299 -10.1359 1.3472 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3859 -11.1969 2.1016 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7864 -10.2001 0.5777 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3325 -9.1567 -0.1695 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1950 -9.2611 -0.9054 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0597 -7.9990 -0.1491 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5644 -6.8494 -1.0031 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4097 -5.5415 -0.5602 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2200 -4.5908 -1.5256 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1739 -4.9541 -2.8914 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3231 -6.2581 -3.2789 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5248 -7.2624 -2.3396 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6386 -8.4847 -2.9101 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2678 -2.1250 0.9720 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3775 -2.5626 0.3657 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7174 -0.7295 0.6317 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6544 -0.3092 -0.6745 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8569 0.8190 -1.0389 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1499 1.5003 -0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2275 1.1310 1.1632 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0151 0.0022 1.5721 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2685 2.5745 -0.5715 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9615 1.9956 -0.9518 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6090 0.7056 -1.1117 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3073 0.2620 -1.4626 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5999 1.2729 -1.6750 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2747 2.6023 -1.4978 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9622 2.9973 -1.1526 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3527 4.3261 -0.9706 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9086 5.1454 0.0427 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8310 4.4242 1.2907 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5302 5.2823 2.3328 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0060 4.4814 3.4848 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9102 3.4596 3.8488 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0005649 (Monodechlorovancomycin 2)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 9.098 0.222 2.445 0.00 0.00 C+0 HETATM 2 N UNK 0 9.729 -0.352 1.292 0.00 0.00 N+0 HETATM 3 C UNK 0 9.140 -1.581 0.838 0.00 0.00 C+0 HETATM 4 C UNK 0 9.252 -2.043 -0.546 0.00 0.00 C+0 HETATM 5 C UNK 0 10.710 -2.157 -0.959 0.00 0.00 C+0 HETATM 6 C UNK 0 11.409 -0.838 -1.028 0.00 0.00 C+0 HETATM 7 C UNK 0 11.029 -3.082 -2.054 0.00 0.00 C+0 HETATM 8 C UNK 0 7.716 -1.607 1.362 0.00 0.00 C+0 HETATM 9 O UNK 0 7.506 -2.196 2.429 0.00 0.00 O+0 HETATM 10 N UNK 0 6.715 -0.945 0.639 0.00 0.00 N+0 HETATM 11 C UNK 0 5.316 -0.765 0.941 0.00 0.00 C+0 HETATM 12 C UNK 0 4.782 -1.815 1.833 0.00 0.00 C+0 HETATM 13 O UNK 0 5.106 -1.700 3.047 0.00 0.00 O+0 HETATM 14 N UNK 0 3.971 -2.909 1.463 0.00 0.00 N+0 HETATM 15 C UNK 0 2.610 -3.050 1.009 0.00 0.00 C+0 HETATM 16 C UNK 0 1.784 -3.650 2.194 0.00 0.00 C+0 HETATM 17 C UNK 0 2.369 -4.973 2.540 0.00 0.00 C+0 HETATM 18 N UNK 0 1.978 -6.146 1.866 0.00 0.00 N+0 HETATM 19 O UNK 0 3.228 -5.018 3.448 0.00 0.00 O+0 HETATM 20 C UNK 0 1.982 -1.769 0.667 0.00 0.00 C+0 HETATM 21 O UNK 0 1.940 -1.038 1.760 0.00 0.00 O+0 HETATM 22 N UNK 0 1.491 -1.303 -0.584 0.00 0.00 N+0 HETATM 23 C UNK 0 0.170 -1.179 -1.158 0.00 0.00 C+0 HETATM 24 C UNK 0 0.010 -2.180 -2.157 0.00 0.00 C+0 HETATM 25 O UNK 0 0.866 -2.809 -2.831 0.00 0.00 O+0 HETATM 26 N UNK 0 -1.396 -2.569 -2.445 0.00 0.00 N+0 HETATM 27 C UNK 0 -2.250 -3.098 -1.414 0.00 0.00 C+0 HETATM 28 C UNK 0 -3.710 -2.669 -1.603 0.00 0.00 C+0 HETATM 29 O UNK 0 -3.887 -1.918 -2.570 0.00 0.00 O+0 HETATM 30 N UNK 0 -4.765 -3.119 -0.739 0.00 0.00 N+0 HETATM 31 C UNK 0 -4.998 -3.051 0.637 0.00 0.00 C+0 HETATM 32 C UNK 0 -5.083 -4.212 1.515 0.00 0.00 C+0 HETATM 33 O UNK 0 -5.688 -3.918 2.674 0.00 0.00 O+0 HETATM 34 N UNK 0 -4.705 -5.544 1.462 0.00 0.00 N+0 HETATM 35 C UNK 0 -5.035 -6.555 0.526 0.00 0.00 C+0 HETATM 36 C UNK 0 -6.505 -6.822 0.512 0.00 0.00 C+0 HETATM 37 O UNK 0 -7.217 -6.781 1.538 0.00 0.00 O+0 HETATM 38 O UNK 0 -7.113 -7.115 -0.722 0.00 0.00 O+0 HETATM 39 C UNK 0 -4.266 -7.854 0.624 0.00 0.00 C+0 HETATM 40 C UNK 0 -4.660 -8.927 1.347 0.00 0.00 C+0 HETATM 41 C UNK 0 -3.930 -10.136 1.347 0.00 0.00 C+0 HETATM 42 O UNK 0 -4.386 -11.197 2.102 0.00 0.00 O+0 HETATM 43 C UNK 0 -2.786 -10.200 0.578 0.00 0.00 C+0 HETATM 44 C UNK 0 -2.333 -9.157 -0.170 0.00 0.00 C+0 HETATM 45 O UNK 0 -1.195 -9.261 -0.905 0.00 0.00 O+0 HETATM 46 C UNK 0 -3.060 -7.999 -0.149 0.00 0.00 C+0 HETATM 47 C UNK 0 -2.564 -6.849 -1.003 0.00 0.00 C+0 HETATM 48 C UNK 0 -2.410 -5.542 -0.560 0.00 0.00 C+0 HETATM 49 C UNK 0 -2.220 -4.591 -1.526 0.00 0.00 C+0 HETATM 50 C UNK 0 -2.174 -4.954 -2.891 0.00 0.00 C+0 HETATM 51 C UNK 0 -2.323 -6.258 -3.279 0.00 0.00 C+0 HETATM 52 C UNK 0 -2.525 -7.262 -2.340 0.00 0.00 C+0 HETATM 53 O UNK 0 -2.639 -8.485 -2.910 0.00 0.00 O+0 HETATM 54 C UNK 0 -6.268 -2.125 0.972 0.00 0.00 C+0 HETATM 55 O UNK 0 -7.378 -2.563 0.366 0.00 0.00 O+0 HETATM 56 C UNK 0 -5.717 -0.730 0.632 0.00 0.00 C+0 HETATM 57 C UNK 0 -5.654 -0.309 -0.675 0.00 0.00 C+0 HETATM 58 C UNK 0 -4.857 0.819 -1.039 0.00 0.00 C+0 HETATM 59 C UNK 0 -4.150 1.500 -0.116 0.00 0.00 C+0 HETATM 60 C UNK 0 -4.228 1.131 1.163 0.00 0.00 C+0 HETATM 61 C UNK 0 -5.015 0.002 1.572 0.00 0.00 C+0 HETATM 62 O UNK 0 -3.268 2.575 -0.572 0.00 0.00 O+0 HETATM 63 C UNK 0 -1.962 1.996 -0.952 0.00 0.00 C+0 HETATM 64 C UNK 0 -1.609 0.706 -1.112 0.00 0.00 C+0 HETATM 65 C UNK 0 -0.307 0.262 -1.463 0.00 0.00 C+0 HETATM 66 C UNK 0 0.600 1.273 -1.675 0.00 0.00 C+0 HETATM 67 C UNK 0 0.275 2.602 -1.498 0.00 0.00 C+0 HETATM 68 C UNK 0 -0.962 2.997 -1.153 0.00 0.00 C+0 HETATM 69 O UNK 0 -1.353 4.326 -0.971 0.00 0.00 O+0 HETATM 70 C UNK 0 -0.909 5.145 0.043 0.00 0.00 C+0 HETATM 71 O UNK 0 -0.831 4.424 1.291 0.00 0.00 O+0 HETATM 72 C UNK 0 -0.530 5.282 2.333 0.00 0.00 C+0 HETATM 73 C UNK 0 0.006 4.481 3.485 0.00 0.00 C+0 HETATM 74 O UNK 0 -0.910 3.460 3.849 0.00 0.00 O+0 HETATM 75 C UNK 0 -1.808 5.973 2.783 0.00 0.00 C+0 HETATM 76 O UNK 0 -1.513 7.254 3.179 0.00 0.00 O+0 HETATM 77 C UNK 0 -2.665 6.005 1.512 0.00 0.00 C+0 HETATM 78 O UNK 0 -3.732 6.826 1.666 0.00 0.00 O+0 HETATM 79 C UNK 0 -1.745 6.351 0.372 0.00 0.00 C+0 HETATM 80 O UNK 0 -2.418 6.934 -0.663 0.00 0.00 O+0 HETATM 81 C UNK 0 -1.810 8.054 -1.124 0.00 0.00 C+0 HETATM 82 C UNK 0 -2.360 9.381 -0.576 0.00 0.00 C+0 HETATM 83 C UNK 0 -3.739 9.575 -1.122 0.00 0.00 C+0 HETATM 84 C UNK 0 -4.319 10.899 -0.655 0.00 0.00 C+0 HETATM 85 N UNK 0 -4.618 8.524 -0.724 0.00 0.00 N+0 HETATM 86 C UNK 0 -3.638 9.568 -2.618 0.00 0.00 C+0 HETATM 87 O UNK 0 -3.107 10.727 -3.162 0.00 0.00 O+0 HETATM 88 C UNK 0 -2.879 8.388 -3.144 0.00 0.00 C+0 HETATM 89 C UNK 0 -3.791 7.214 -3.307 0.00 0.00 C+0 HETATM 90 O UNK 0 -1.686 8.123 -2.483 0.00 0.00 O+0 HETATM 91 O UNK 0 1.339 3.628 -1.623 0.00 0.00 O+0 HETATM 92 C UNK 0 2.485 3.018 -0.792 0.00 0.00 C+0 HETATM 93 C UNK 0 2.462 3.090 0.555 0.00 0.00 C+0 HETATM 94 C UNK 0 3.418 2.415 1.380 0.00 0.00 C+0 HETATM 95 C UNK 0 4.405 1.669 0.760 0.00 0.00 C+0 HETATM 96 C UNK 0 4.451 1.638 -0.622 0.00 0.00 C+0 HETATM 97 C UNK 0 3.460 2.336 -1.402 0.00 0.00 C+0 HETATM 98 Cl UNK 0 3.957 2.224 -3.152 0.00 0.00 Cl+0 HETATM 99 C UNK 0 5.192 0.591 1.587 0.00 0.00 C+0 HETATM 100 O UNK 0 4.483 0.218 2.761 0.00 0.00 O+0 HETATM 101 H UNK 0 9.749 0.130 3.350 0.00 0.00 H+0 HETATM 102 H UNK 0 8.982 1.337 2.248 0.00 0.00 H+0 HETATM 103 H UNK 0 8.113 -0.172 2.711 0.00 0.00 H+0 HETATM 104 H UNK 0 9.505 0.342 0.479 0.00 0.00 H+0 HETATM 105 H UNK 0 9.664 -2.433 1.480 0.00 0.00 H+0 HETATM 106 H UNK 0 8.883 -3.112 -0.584 0.00 0.00 H+0 HETATM 107 H UNK 0 8.637 -1.509 -1.281 0.00 0.00 H+0 HETATM 108 H UNK 0 11.153 -2.705 -0.013 0.00 0.00 H+0 HETATM 109 H UNK 0 12.305 -0.904 -1.717 0.00 0.00 H+0 HETATM 110 H UNK 0 10.772 -0.043 -1.486 0.00 0.00 H+0 HETATM 111 H UNK 0 11.787 -0.540 -0.048 0.00 0.00 H+0 HETATM 112 H UNK 0 12.128 -2.986 -2.339 0.00 0.00 H+0 HETATM 113 H UNK 0 10.995 -4.177 -1.706 0.00 0.00 H+0 HETATM 114 H UNK 0 10.498 -2.978 -3.006 0.00 0.00 H+0 HETATM 115 H UNK 0 7.091 -0.485 -0.282 0.00 0.00 H+0 HETATM 116 H UNK 0 4.806 -0.850 -0.064 0.00 0.00 H+0 HETATM 117 H UNK 0 4.434 -3.906 1.537 0.00 0.00 H+0 HETATM 118 H UNK 0 2.551 -3.821 0.182 0.00 0.00 H+0 HETATM 119 H UNK 0 1.944 -2.955 3.048 0.00 0.00 H+0 HETATM 120 H UNK 0 0.712 -3.667 1.968 0.00 0.00 H+0 HETATM 121 H UNK 0 2.710 -6.670 1.319 0.00 0.00 H+0 HETATM 122 H UNK 0 1.038 -6.548 1.859 0.00 0.00 H+0 HETATM 123 H UNK 0 2.225 -0.898 -1.288 0.00 0.00 H+0 HETATM 124 H UNK 0 -0.520 -1.628 -0.306 0.00 0.00 H+0 HETATM 125 H UNK 0 -1.790 -2.441 -3.403 0.00 0.00 H+0 HETATM 126 H UNK 0 -2.009 -2.570 -0.526 0.00 0.00 H+0 HETATM 127 H UNK 0 -5.576 -3.591 -1.300 0.00 0.00 H+0 HETATM 128 H UNK 0 -4.205 -2.385 1.159 0.00 0.00 H+0 HETATM 129 H UNK 0 -4.036 -5.910 2.250 0.00 0.00 H+0 HETATM 130 H UNK 0 -4.829 -6.190 -0.537 0.00 0.00 H+0 HETATM 131 H UNK 0 -7.205 -6.341 -1.393 0.00 0.00 H+0 HETATM 132 H UNK 0 -5.574 -8.852 1.966 0.00 0.00 H+0 HETATM 133 H UNK 0 -5.215 -11.182 2.661 0.00 0.00 H+0 HETATM 134 H UNK 0 -2.237 -11.165 0.595 0.00 0.00 H+0 HETATM 135 H UNK 0 -0.569 -9.999 -1.017 0.00 0.00 H+0 HETATM 136 H UNK 0 -2.309 -5.245 0.542 0.00 0.00 H+0 HETATM 137 H UNK 0 -2.022 -4.202 -3.687 0.00 0.00 H+0 HETATM 138 H UNK 0 -2.277 -6.519 -4.349 0.00 0.00 H+0 HETATM 139 H UNK 0 -2.746 -9.412 -2.749 0.00 0.00 H+0 HETATM 140 H UNK 0 -6.465 -2.334 2.014 0.00 0.00 H+0 HETATM 141 H UNK 0 -7.301 -2.906 -0.551 0.00 0.00 H+0 HETATM 142 H UNK 0 -6.135 -0.654 -1.634 0.00 0.00 H+0 HETATM 143 H UNK 0 -4.987 0.999 -2.146 0.00 0.00 H+0 HETATM 144 H UNK 0 -3.775 1.605 2.083 0.00 0.00 H+0 HETATM 145 H UNK 0 -4.923 -0.051 2.679 0.00 0.00 H+0 HETATM 146 H UNK 0 -2.484 -0.035 -1.134 0.00 0.00 H+0 HETATM 147 H UNK 0 1.548 1.046 -2.381 0.00 0.00 H+0 HETATM 148 H UNK 0 0.183 5.359 -0.133 0.00 0.00 H+0 HETATM 149 H UNK 0 0.243 6.014 2.026 0.00 0.00 H+0 HETATM 150 H UNK 0 0.049 5.113 4.426 0.00 0.00 H+0 HETATM 151 H UNK 0 0.975 4.007 3.308 0.00 0.00 H+0 HETATM 152 H UNK 0 -0.797 2.688 3.222 0.00 0.00 H+0 HETATM 153 H UNK 0 -2.255 5.344 3.571 0.00 0.00 H+0 HETATM 154 H UNK 0 -2.362 7.708 3.352 0.00 0.00 H+0 HETATM 155 H UNK 0 -3.056 4.955 1.400 0.00 0.00 H+0 HETATM 156 H UNK 0 -4.587 6.303 1.714 0.00 0.00 H+0 HETATM 157 H UNK 0 -0.956 7.077 0.776 0.00 0.00 H+0 HETATM 158 H UNK 0 -0.771 8.059 -0.663 0.00 0.00 H+0 HETATM 159 H UNK 0 -2.254 9.425 0.502 0.00 0.00 H+0 HETATM 160 H UNK 0 -1.670 10.150 -1.024 0.00 0.00 H+0 HETATM 161 H UNK 0 -3.771 11.130 0.310 0.00 0.00 H+0 HETATM 162 H UNK 0 -4.163 11.727 -1.343 0.00 0.00 H+0 HETATM 163 H UNK 0 -5.365 10.738 -0.360 0.00 0.00 H+0 HETATM 164 H UNK 0 -5.074 8.714 0.201 0.00 0.00 H+0 HETATM 165 H UNK 0 -5.360 8.370 -1.426 0.00 0.00 H+0 HETATM 166 H UNK 0 -4.694 9.481 -2.995 0.00 0.00 H+0 HETATM 167 H UNK 0 -2.579 11.274 -2.562 0.00 0.00 H+0 HETATM 168 H UNK 0 -2.584 8.676 -4.201 0.00 0.00 H+0 HETATM 169 H UNK 0 -4.789 7.647 -3.620 0.00 0.00 H+0 HETATM 170 H UNK 0 -3.492 6.616 -4.212 0.00 0.00 H+0 HETATM 171 H UNK 0 -3.994 6.625 -2.419 0.00 0.00 H+0 HETATM 172 H UNK 0 1.798 3.680 1.230 0.00 0.00 H+0 HETATM 173 H UNK 0 3.238 2.713 2.450 0.00 0.00 H+0 HETATM 174 H UNK 0 5.205 1.212 -1.331 0.00 0.00 H+0 HETATM 175 H UNK 0 6.177 0.949 1.866 0.00 0.00 H+0 HETATM 176 H UNK 0 4.787 0.806 3.476 0.00 0.00 H+0 CONECT 1 2 101 102 103 CONECT 2 1 3 104 CONECT 3 2 4 8 105 CONECT 4 3 5 106 107 CONECT 5 4 6 7 108 CONECT 6 5 109 110 111 CONECT 7 5 112 113 114 CONECT 8 3 9 10 CONECT 9 8 CONECT 10 8 11 115 CONECT 11 10 12 99 116 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 15 117 CONECT 15 14 16 20 118 CONECT 16 15 17 119 120 CONECT 17 16 18 19 CONECT 18 17 121 122 CONECT 19 17 CONECT 20 15 21 22 CONECT 21 20 CONECT 22 20 23 123 CONECT 23 22 24 65 124 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 27 125 CONECT 27 26 28 49 126 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 31 127 CONECT 31 30 32 54 128 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 35 129 CONECT 35 34 36 39 130 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 131 CONECT 39 35 40 46 CONECT 40 39 41 132 CONECT 41 40 42 43 CONECT 42 41 133 CONECT 43 41 44 134 CONECT 44 43 45 46 CONECT 45 44 135 CONECT 46 44 47 39 CONECT 47 46 48 52 CONECT 48 47 49 136 CONECT 49 48 50 27 CONECT 50 49 51 137 CONECT 51 50 52 138 CONECT 52 51 53 47 CONECT 53 52 139 CONECT 54 31 55 56 140 CONECT 55 54 141 CONECT 56 54 57 61 CONECT 57 56 58 142 CONECT 58 57 59 143 CONECT 59 58 60 62 CONECT 60 59 61 144 CONECT 61 60 56 145 CONECT 62 59 63 CONECT 63 62 64 68 CONECT 64 63 65 146 CONECT 65 64 66 23 CONECT 66 65 67 147 CONECT 67 66 68 91 CONECT 68 67 69 63 CONECT 69 68 70 CONECT 70 69 71 79 148 CONECT 71 70 72 CONECT 72 71 73 75 149 CONECT 73 72 74 150 151 CONECT 74 73 152 CONECT 75 72 76 77 153 CONECT 76 75 154 CONECT 77 75 78 79 155 CONECT 78 77 156 CONECT 79 77 80 70 157 CONECT 80 79 81 CONECT 81 80 82 90 158 CONECT 82 81 83 159 160 CONECT 83 82 84 85 86 CONECT 84 83 161 162 163 CONECT 85 83 164 165 CONECT 86 83 87 88 166 CONECT 87 86 167 CONECT 88 86 89 90 168 CONECT 89 88 169 170 171 CONECT 90 88 81 CONECT 91 67 92 CONECT 92 91 93 97 CONECT 93 92 94 172 CONECT 94 93 95 173 CONECT 95 94 96 99 CONECT 96 95 97 174 CONECT 97 96 98 92 CONECT 98 97 CONECT 99 95 100 11 175 CONECT 100 99 176 CONECT 101 1 CONECT 102 1 CONECT 103 1 CONECT 104 2 CONECT 105 3 CONECT 106 4 CONECT 107 4 CONECT 108 5 CONECT 109 6 CONECT 110 6 CONECT 111 6 CONECT 112 7 CONECT 113 7 CONECT 114 7 CONECT 115 10 CONECT 116 11 CONECT 117 14 CONECT 118 15 CONECT 119 16 CONECT 120 16 CONECT 121 18 CONECT 122 18 CONECT 123 22 CONECT 124 23 CONECT 125 26 CONECT 126 27 CONECT 127 30 CONECT 128 31 CONECT 129 34 CONECT 130 35 CONECT 131 38 CONECT 132 40 CONECT 133 42 CONECT 134 43 CONECT 135 45 CONECT 136 48 CONECT 137 50 CONECT 138 51 CONECT 139 53 CONECT 140 54 CONECT 141 55 CONECT 142 57 CONECT 143 58 CONECT 144 60 CONECT 145 61 CONECT 146 64 CONECT 147 66 CONECT 148 70 CONECT 149 72 CONECT 150 73 CONECT 151 73 CONECT 152 74 CONECT 153 75 CONECT 154 76 CONECT 155 77 CONECT 156 78 CONECT 157 79 CONECT 158 81 CONECT 159 82 CONECT 160 82 CONECT 161 84 CONECT 162 84 CONECT 163 84 CONECT 164 85 CONECT 165 85 CONECT 166 86 CONECT 167 87 CONECT 168 88 CONECT 169 89 CONECT 170 89 CONECT 171 89 CONECT 172 93 CONECT 173 94 CONECT 174 96 CONECT 175 99 CONECT 176 100 MASTER 0 0 0 0 0 0 0 0 176 0 370 0 END SMILES for NP0005649 (Monodechlorovancomycin 2)[H]OC(=O)[C@@]1([H])N([H])C(=O)[C@@]2([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]3([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])C4=C([H])C([H])=C(OC5=C(O[C@]6([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]6([H])O[C@@]6([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@](N([H])[H])(C([H])([H])[H])C6([H])[H])C(OC6=C([H])C([H])=C(C([H])=C6[H])[C@@]2([H])O[H])=C([H])C3=C5[H])C(Cl)=C4[H])C([H])([H])C(=O)N([H])[H])C2=C([H])C([H])=C(O[H])C(=C2[H])C2=C(O[H])C([H])=C(O[H])C([H])=C12 INCHI for NP0005649 (Monodechlorovancomycin 2)InChI=1S/C66H76ClN9O24/c1-24(2)14-35(70-5)58(87)75-50-52(83)28-9-13-39(34(67)16-28)97-41-18-29-17-40(55(41)100-65-56(54(85)53(84)42(23-77)98-65)99-44-22-66(4,69)57(86)25(3)95-44)96-31-10-6-26(7-11-31)51(82)49-63(92)74-48(64(93)94)33-19-30(78)20-38(80)45(33)32-15-27(8-12-37(32)79)46(60(89)76-49)73-61(90)47(29)72-59(88)36(21-43(68)81)71-62(50)91/h6-13,15-20,24-25,35-36,42,44,46-54,56-57,65,70,77-80,82-86H,14,21-23,69H2,1-5H3,(H2,68,81)(H,71,91)(H,72,88)(H,73,90)(H,74,92)(H,75,87)(H,76,89)(H,93,94)/t25-,35+,36-,42+,44+,46+,47-,48-,49-,50+,51+,52+,53+,54+,56-,57-,65-,66-/m0/s1 3D Structure for NP0005649 (Monodechlorovancomycin 2) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C66H76ClN9O24 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1414.8200 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1413.46917 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1S,2R,18R,19R,22S,25S,28R,40S)-48-{[(2S,3S,4R,5S,6R)-3-{[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-22-(carbamoylmethyl)-47-chloro-2,18,32,35,37-pentahydroxy-19-[(2R)-4-methyl-2-(methylamino)pentanamido]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2^{3,6}.2^{14,17}.1^{8,12}.1^{29,33}.0^{10,25}.0^{34,39}]pentaconta-3,5,8,10,12(48),14,16,29,31,33(45),34,36,38,46,49-pentadecaene-40-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1S,2R,18R,19R,22S,25S,28R,40S)-48-{[(2S,3S,4R,5S,6R)-3-{[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-22-(carbamoylmethyl)-47-chloro-2,18,32,35,37-pentahydroxy-19-[(2R)-4-methyl-2-(methylamino)pentanamido]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2^{3,6}.2^{14,17}.1^{8,12}.1^{29,33}.0^{10,25}.0^{34,39}]pentaconta-3,5,8,10,12(48),14,16,29,31,33(45),34,36,38,46,49-pentadecaene-40-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)C2=CC(Cl)=C(OC3=C(OC4OC(CO)C(O)C(O)C4OC4CC(C)(N)C(O)C(C)O4)C4=CC(=C3)C(NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N[C@@H]1C3=CC(=C(O)C=C3)C3=C(O)C=C(O)C=C3[C@H](NC(=O)[C@@H](NC1=O)[C@H](O)C1=CC=C(O4)C=C1)C(O)=O)C=C2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C66H76ClN9O24/c1-24(2)14-35(70-5)58(87)75-50-52(83)28-9-13-39(34(67)16-28)97-41-18-29-17-40(55(41)100-65-56(54(85)53(84)42(23-77)98-65)99-44-22-66(4,69)57(86)25(3)95-44)96-31-10-6-26(7-11-31)51(82)49-63(92)74-48(64(93)94)33-19-30(78)20-38(80)45(33)32-15-27(8-12-37(32)79)46(60(89)76-49)73-61(90)47(29)72-59(88)36(21-43(68)81)71-62(50)91/h6-13,15-20,24-25,35-36,42,44,46-54,56-57,65,70,77-80,82-86H,14,21-23,69H2,1-5H3,(H2,68,81)(H,71,91)(H,72,88)(H,73,90)(H,74,92)(H,75,87)(H,76,89)(H,93,94)/t25?,35-,36+,42?,44?,46-,47?,48+,49+,50-,51-,52-,53?,54?,56?,57?,65?,66?/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | VLPGMAYFKJWDJA-CFFSOSBRSA-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 | NPA005839 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78445507 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139584714 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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