Showing NP-Card for Bacitracin H1 (NP0022447)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 07:37:36 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:39:05 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0022447 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Bacitracin H1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Bacitracin H1 is found in Bacillus. Based on a literature review very few articles have been published on Bacitracin H1. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0022447 (Bacitracin H1)
Mrv1652307042108083D
195198 0 0 0 0 999 V2000
-3.7408 -1.2943 1.1786 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9996 -0.6581 0.0172 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8960 -0.7779 -1.2128 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0723 -2.2932 -1.3898 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2737 -0.1469 -2.4247 C 0 0 2 0 0 0 0 0 0 0 0 0
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-4.3934 0.7249 -4.4729 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6333 1.7632 -4.3914 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3310 0.7414 -5.6117 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5995 1.4405 -5.3563 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5145 1.4786 -6.5371 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9491 0.1585 -7.0391 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6193 -0.8933 -6.4384 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7297 0.0109 -8.1789 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5793 1.2741 -6.7835 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9054 0.3875 -7.6115 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0229 -0.8752 -7.2327 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1115 0.6559 -8.7884 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9434 0.9961 -10.0240 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7772 2.2370 -9.8695 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8786 3.4390 -9.6048 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6565 2.4649 -11.0868 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.7478 -0.1560 -2.6195 N 0 0 0 0 0 0 0 0 0 0 0 0
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1.6165 0.4166 -2.6437 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6618 0.9410 -1.2216 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6877 2.0400 -1.1297 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8380 2.6987 0.2008 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2569 1.8548 1.2793 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1939 2.1644 2.2798 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8333 1.9596 3.5059 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5454 2.6930 2.2065 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0798 3.1050 0.8781 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1214 2.0782 -0.1587 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6506 2.3966 -1.4301 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7006 0.9307 0.0605 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5558 2.0441 3.0037 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5259 1.0339 3.9350 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8669 1.3423 5.1399 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1512 -0.4009 3.7714 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0972 -1.0649 2.7313 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7644 -2.4781 2.5241 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1915 -3.4377 3.1875 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8761 -2.7819 1.4681 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3527 -1.1617 4.9864 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4892 -1.8607 5.8167 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6283 -3.1544 5.8275 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4135 -1.3771 6.7210 C 0 0 2 0 0 0 0 0 0 0 0 0
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2.8056 -3.1694 6.0052 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9175 -4.2096 6.1905 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4821 -4.5966 4.9910 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0617 -3.8383 4.0483 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8630 -2.9773 4.6950 N 0 0 0 0 0 0 0 0 0 0 0 0
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2.9597 0.7352 6.9017 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3278 1.9537 6.8590 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7245 0.5163 7.7106 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1745 0.5059 9.1798 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0617 0.2725 10.1278 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7776 -1.0866 10.4046 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2479 -1.3521 11.2991 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9939 -0.3546 11.9223 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.3218 1.2156 10.7442 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.5959 2.7696 7.0645 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2193 3.6186 7.9931 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8517 3.4437 5.7836 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6128 4.7446 5.9024 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8261 5.3443 4.4947 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0339 5.7755 6.8136 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3490 6.2373 6.4346 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3677 3.6179 5.0047 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5233 3.5387 3.6223 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4760 4.1392 2.9993 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3561 2.7734 2.6674 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3773 1.5785 2.1208 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8484 0.5809 3.1092 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2436 -0.0632 3.9378 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3181 -1.0187 4.8834 N 0 0 2 0 0 0 0 0 0 0 0 0
0.8671 3.6517 1.6358 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5356 3.4005 0.4624 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9847 3.8263 -0.6195 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5338 -0.6848 2.0804 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4248 -2.3158 1.3982 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8551 -1.3150 0.9846 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6944 0.3825 0.2086 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1178 -1.2884 -0.1824 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9025 -0.3849 -1.0249 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1064 -2.8179 -1.4962 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4636 -2.6547 -0.3914 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.0338 0.9116 -2.3612 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8315 -1.1394 -3.5271 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5140 -0.3327 -5.8507 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4720 2.4590 -4.9097 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1427 0.8733 -4.5511 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1395 2.1164 -7.3758 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4608 2.0021 -6.1981 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.4926 4.3498 -9.8193 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.7048 2.2284 -10.7848 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5273 3.5093 -11.3974 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7105 -1.4424 -8.7796 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5665 -1.6310 -12.0277 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1886 -6.9373 -9.1895 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3286 -5.4199 -9.3086 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5860 -5.9430 -7.5636 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5236 -7.2044 -8.8816 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.7163 -7.2440 -7.0192 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8927 -8.1174 -7.1238 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8281 0.8313 -2.2169 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8292 -1.5105 -2.2570 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6853 -1.0007 -3.9413 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5330 1.2810 -3.3365 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5979 -0.0596 -2.9255 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6605 1.2246 -0.9302 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0283 0.0990 -0.5607 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3605 2.8154 -1.8864 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6342 1.6517 -1.5694 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5550 3.5487 0.0322 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7989 0.9067 1.3021 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4778 3.7562 2.7357 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1942 3.3275 1.0881 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7415 4.1143 0.5460 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3123 3.2238 -1.5748 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4342 1.8592 -2.2984 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5208 2.4993 2.8145 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1768 -0.4856 3.3169 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.1235 -1.0110 3.2222 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9277 -2.4356 1.4751 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.8795 -3.9409 2.9852 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4459 -2.2553 4.1926 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.3079 -0.5144 7.5726 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5568 1.5438 9.4024 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0257 -0.1685 9.3251 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3213 -1.8840 9.9499 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5189 -2.3880 11.5585 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.2335 1.7735 12.0756 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.5598 2.8270 5.1301 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6384 4.5066 6.2387 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3778 6.3051 4.6872 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8758 5.5587 4.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5023 4.6660 3.9665 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1571 5.6142 7.8793 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6756 6.7246 6.6350 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.2333 3.8365 5.5758 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2311 2.3839 3.2188 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2737 1.0007 1.3953 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2683 1.9610 1.5631 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7212 0.8787 3.7160 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2381 -0.2810 2.4773 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8964 0.6678 4.4370 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9339 -0.6769 3.2889 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4542 -1.9543 4.4766 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1813 -0.6154 5.3154 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6728 4.6963 1.8469 H 0 0 0 0 0 0 0 0 0 0 0 0
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97195 1 0 0 0 0
M END
3D MOL for NP0022447 (Bacitracin H1)
RDKit 3D
195198 0 0 0 0 0 0 0 0999 V2000
-3.7408 -1.2943 1.1786 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9996 -0.6581 0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8960 -0.7779 -1.2128 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0723 -2.2932 -1.3898 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2737 -0.1469 -2.4247 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2655 -0.2878 -3.5129 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3934 0.7249 -4.4729 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0022447 (Bacitracin H1)
Mrv1652307042108083D
195198 0 0 0 0 999 V2000
-3.7408 -1.2943 1.1786 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.8380 2.6987 0.2008 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2569 1.8548 1.2793 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1939 2.1644 2.2798 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8333 1.9596 3.5059 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5454 2.6930 2.2065 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0798 3.1050 0.8781 C 0 0 2 0 0 0 0 0 0 0 0 0
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5.7006 0.9307 0.0605 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5558 2.0441 3.0037 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5259 1.0339 3.9350 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8669 1.3423 5.1399 O 0 0 0 0 0 0 0 0 0 0 0 0
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7.0972 -1.0649 2.7313 C 0 0 1 0 0 0 0 0 0 0 0 0
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7.1915 -3.4377 3.1875 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8761 -2.7819 1.4681 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3527 -1.1617 4.9864 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4892 -1.8607 5.8167 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6283 -3.1544 5.8275 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4135 -1.3771 6.7210 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4797 -2.5150 7.1159 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8056 -3.1694 6.0052 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9175 -4.2096 6.1905 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4821 -4.5966 4.9910 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0617 -3.8383 4.0483 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8630 -2.9773 4.6950 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7099 -0.2193 6.2239 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9597 0.7352 6.9017 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3278 1.9537 6.8590 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7245 0.5163 7.7106 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1745 0.5059 9.1798 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0617 0.2725 10.1278 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7776 -1.0866 10.4046 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2479 -1.3521 11.2991 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9939 -0.3546 11.9223 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7016 0.9590 11.6360 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3218 1.2156 10.7442 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6636 1.4492 7.4989 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5959 2.7696 7.0645 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2193 3.6186 7.9931 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8517 3.4437 5.7836 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6128 4.7446 5.9024 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8261 5.3443 4.4947 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0339 5.7755 6.8136 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3490 6.2373 6.4346 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3677 3.6179 5.0047 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5233 3.5387 3.6223 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4760 4.1392 2.9993 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3561 2.7734 2.6674 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3773 1.5785 2.1208 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8484 0.5809 3.1092 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2436 -0.0632 3.9378 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3181 -1.0187 4.8834 N 0 0 2 0 0 0 0 0 0 0 0 0
0.8671 3.6517 1.6358 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5356 3.4005 0.4624 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9847 3.8263 -0.6195 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5338 -0.6848 2.0804 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4248 -2.3158 1.3982 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8551 -1.3150 0.9846 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6944 0.3825 0.2086 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1178 -1.2884 -0.1824 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9025 -0.3849 -1.0249 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1064 -2.8179 -1.4962 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4636 -2.6547 -0.3914 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8413 -2.5411 -2.1162 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0338 0.9116 -2.3612 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8315 -1.1394 -3.5271 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5140 -0.3327 -5.8507 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4720 2.4590 -4.9097 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1427 0.8733 -4.5511 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1395 2.1164 -7.3758 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4608 2.0021 -6.1981 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0263 0.7908 -8.7659 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6198 2.2956 -6.8684 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4743 1.5609 -8.6456 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5947 0.1466 -10.3140 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2535 1.1957 -10.8908 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4283 2.1229 -8.9978 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4804 3.4490 -8.5801 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9970 3.4114 -10.2770 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4926 4.3498 -9.8193 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3108 1.7514 -11.8744 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7048 2.2284 -10.7848 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5273 3.5093 -11.3974 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7105 -1.4424 -8.7796 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5665 -1.6310 -12.0277 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1886 -6.9373 -9.1895 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3286 -5.4199 -9.3086 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5860 -5.9430 -7.5636 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5236 -7.2044 -8.8816 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7028 -6.4837 -6.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7163 -7.2440 -7.0192 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8927 -8.1174 -7.1238 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8281 0.8313 -2.2169 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8292 -1.5105 -2.2570 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6853 -1.0007 -3.9413 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5330 1.2810 -3.3365 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5979 -0.0596 -2.9255 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6605 1.2246 -0.9302 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0283 0.0990 -0.5607 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3605 2.8154 -1.8864 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6342 1.6517 -1.5694 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5550 3.5487 0.0322 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7989 0.9067 1.3021 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4778 3.7562 2.7357 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1942 3.3275 1.0881 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7415 4.1143 0.5460 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3123 3.2238 -1.5748 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4342 1.8592 -2.2984 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5208 2.4993 2.8145 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1768 -0.4856 3.3169 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1784 -0.4824 1.8218 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1235 -1.0110 3.2222 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9277 -2.4356 1.4751 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3953 -1.1759 5.2584 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9022 -1.1587 7.7409 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1976 -3.2864 7.5529 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8335 -2.2670 7.9717 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6106 -4.6550 7.1644 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8795 -3.9409 2.9852 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4459 -2.2553 4.1926 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7920 -0.0846 5.1661 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3079 -0.5144 7.5726 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5568 1.5438 9.4024 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0257 -0.1685 9.3251 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3213 -1.8840 9.9499 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5189 -2.3880 11.5585 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7834 -0.6107 12.6121 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2335 1.7735 12.0756 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5311 2.2596 10.5409 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3072 1.0189 7.7443 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5598 2.8270 5.1301 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6384 4.5066 6.2387 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3778 6.3051 4.6872 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8758 5.5587 4.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5023 4.6660 3.9665 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1571 5.6142 7.8793 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6756 6.7246 6.6350 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4598 7.3181 6.7597 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1148 5.7162 7.0347 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5476 6.1388 5.3562 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2333 3.8365 5.5758 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2311 2.3839 3.2188 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2737 1.0007 1.3953 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2683 1.9610 1.5631 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7212 0.8787 3.7160 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2381 -0.2810 2.4773 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8964 0.6678 4.4370 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9339 -0.6769 3.2889 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4542 -1.9543 4.4766 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1813 -0.6154 5.3154 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6728 4.6963 1.8469 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
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
9 15 1 0 0 0 0
15 16 1 0 0 0 0
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29 35 2 0 0 0 0
5 36 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 2 0 0 0 0
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47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
49 51 2 0 0 0 0
47 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
53 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 2 0 0 0 0
57 59 1 0 0 0 0
55 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 2 0 0 0 0
61 63 1 0 0 0 0
63 64 1 0 0 0 0
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
63 70 1 0 0 0 0
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71 72 2 0 0 0 0
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73 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 2 0 0 0 0
76 77 1 0 0 0 0
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78 79 1 0 0 0 0
79 80 2 0 0 0 0
73 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 2 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
85 87 1 0 0 0 0
87 88 1 0 0 0 0
84 89 1 0 0 0 0
89 90 1 0 0 0 0
90 91 2 0 0 0 0
90 92 1 0 0 0 0
92 93 1 0 0 0 0
93 94 1 0 0 0 0
94 95 1 0 0 0 0
95 96 1 0 0 0 0
92 97 1 0 0 0 0
97 98 1 0 0 0 0
98 99 2 0 0 0 0
35 26 1 0 0 0 0
98 43 1 0 0 0 0
69 65 1 0 0 0 0
80 75 1 0 0 0 0
1100 1 0 0 0 0
1101 1 0 0 0 0
1102 1 0 0 0 0
2103 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
4108 1 0 0 0 0
5109 1 1 0 0 0
6110 1 0 0 0 0
9111 1 6 0 0 0
10112 1 0 0 0 0
10113 1 0 0 0 0
11114 1 0 0 0 0
11115 1 0 0 0 0
14116 1 0 0 0 0
15117 1 0 0 0 0
18118 1 1 0 0 0
19119 1 0 0 0 0
19120 1 0 0 0 0
20121 1 1 0 0 0
21122 1 0 0 0 0
21123 1 0 0 0 0
21124 1 0 0 0 0
22125 1 0 0 0 0
22126 1 0 0 0 0
22127 1 0 0 0 0
23128 1 0 0 0 0
27129 1 0 0 0 0
32130 1 6 0 0 0
33131 1 0 0 0 0
33132 1 0 0 0 0
33133 1 0 0 0 0
34134 1 0 0 0 0
34135 1 0 0 0 0
34136 1 0 0 0 0
38137 1 0 0 0 0
39138 1 0 0 0 0
39139 1 0 0 0 0
40140 1 0 0 0 0
40141 1 0 0 0 0
41142 1 0 0 0 0
41143 1 0 0 0 0
42144 1 0 0 0 0
42145 1 0 0 0 0
43146 1 6 0 0 0
44147 1 0 0 0 0
47148 1 1 0 0 0
48149 1 0 0 0 0
48150 1 0 0 0 0
50151 1 0 0 0 0
50152 1 0 0 0 0
52153 1 0 0 0 0
55154 1 6 0 0 0
56155 1 0 0 0 0
56156 1 0 0 0 0
59157 1 0 0 0 0
60158 1 0 0 0 0
63159 1 1 0 0 0
64160 1 0 0 0 0
64161 1 0 0 0 0
66162 1 0 0 0 0
68163 1 0 0 0 0
69164 1 0 0 0 0
70165 1 0 0 0 0
73166 1 6 0 0 0
74167 1 0 0 0 0
74168 1 0 0 0 0
76169 1 0 0 0 0
77170 1 0 0 0 0
78171 1 0 0 0 0
79172 1 0 0 0 0
80173 1 0 0 0 0
81174 1 0 0 0 0
84175 1 6 0 0 0
85176 1 1 0 0 0
86177 1 0 0 0 0
86178 1 0 0 0 0
86179 1 0 0 0 0
87180 1 0 0 0 0
87181 1 0 0 0 0
88182 1 0 0 0 0
88183 1 0 0 0 0
88184 1 0 0 0 0
89185 1 0 0 0 0
92186 1 1 0 0 0
93187 1 0 0 0 0
93188 1 0 0 0 0
94189 1 0 0 0 0
94190 1 0 0 0 0
95191 1 0 0 0 0
95192 1 0 0 0 0
96193 1 0 0 0 0
96194 1 0 0 0 0
97195 1 0 0 0 0
M END
> <DATABASE_ID>
NP0022447
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C1=C([H])SC(=N1)C(=O)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C1=O)C([H])([H])C([H])([H])C([H])([H])N([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C1=C([H])N=C([H])N1[H])C([H])([H])C(=O)O[H])C([H])([H])C(=O)N([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C65H96N16O17S/c1-9-35(7)51(80-56(90)41(21-22-49(83)84)73-57(91)42(25-33(3)4)74-62(96)47-31-99-65(79-47)53(87)34(5)6)63(97)69-24-15-14-19-39-54(88)71-40(20-16-23-66)55(89)81-52(36(8)10-2)64(98)78-43(26-37-17-12-11-13-18-37)58(92)75-44(27-38-30-68-32-70-38)59(93)77-46(29-50(85)86)61(95)76-45(28-48(67)82)60(94)72-39/h11-13,17-18,30-36,39-46,51-52H,9-10,14-16,19-29,66H2,1-8H3,(H2,67,82)(H,68,70)(H,69,97)(H,71,88)(H,72,94)(H,73,91)(H,74,96)(H,75,92)(H,76,95)(H,77,93)(H,78,98)(H,80,90)(H,81,89)(H,83,84)(H,85,86)/t35-,36-,39-,40+,41+,42-,43+,44-,45-,46+,51-,52-/m0/s1
> <INCHI_KEY>
AEZUVBIKLIFWMS-XMMRDIHPSA-N
> <FORMULA>
C65H96N16O17S
> <MOLECULAR_WEIGHT>
1405.64
> <EXACT_MASS>
1404.686006869
> <JCHEM_ACCEPTOR_COUNT>
20
> <JCHEM_ATOM_COUNT>
195
> <JCHEM_AVERAGE_POLARIZABILITY>
145.6506803584055
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
16
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(4R)-4-{[(1S,2S)-1-({4-[(2S,5R,8S,11R,14S,17R,20S)-5-(3-aminopropyl)-11-benzyl-8-[(2S)-butan-2-yl]-20-(carbamoylmethyl)-17-(carboxymethyl)-14-[(1H-imidazol-5-yl)methyl]-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptaazacyclohenicosan-2-yl]butyl}carbamoyl)-2-methylbutyl]carbamoyl}-4-[(2S)-4-methyl-2-{[2-(2-methylpropanoyl)-1,3-thiazol-4-yl]formamido}pentanamido]butanoic acid
> <ALOGPS_LOGP>
-0.79
> <JCHEM_LOGP>
-5.8210340308860875
> <ALOGPS_LOGS>
-5.10
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
3.8530769921377312
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.245693630671281
> <JCHEM_PKA_STRONGEST_BASIC>
9.597140106539658
> <JCHEM_POLAR_SURFACE_AREA>
522.4499999999998
> <JCHEM_REFRACTIVITY>
354.76040000000023
> <JCHEM_ROTATABLE_BOND_COUNT>
34
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.12e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(4R)-4-{[(1S,2S)-1-({4-[(2S,5R,8S,11R,14S,17R,20S)-5-(3-aminopropyl)-11-benzyl-8-[(2S)-butan-2-yl]-20-(carbamoylmethyl)-17-(carboxymethyl)-14-(3H-imidazol-4-ylmethyl)-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptaazacyclohenicosan-2-yl]butyl}carbamoyl)-2-methylbutyl]carbamoyl}-4-[(2S)-4-methyl-2-{[2-(2-methylpropanoyl)-1,3-thiazol-4-yl]formamido}pentanamido]butanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0022447 (Bacitracin H1)
RDKit 3D
195198 0 0 0 0 0 0 0 0999 V2000
-3.7408 -1.2943 1.1786 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9996 -0.6581 0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8960 -0.7779 -1.2128 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0723 -2.2932 -1.3898 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2737 -0.1469 -2.4247 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2655 -0.2878 -3.5129 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3934 0.7249 -4.4729 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6333 1.7632 -4.3914 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3310 0.7414 -5.6117 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5995 1.4405 -5.3563 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5145 1.4786 -6.5371 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9491 0.1585 -7.0391 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6193 -0.8933 -6.4384 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7297 0.0109 -8.1789 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5793 1.2741 -6.7835 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9054 0.3875 -7.6115 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0229 -0.8752 -7.2327 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0022447 (Bacitracin H1)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 -3.741 -1.294 1.179 0.00 0.00 C+0 HETATM 2 C UNK 0 -3.000 -0.658 0.017 0.00 0.00 C+0 HETATM 3 C UNK 0 -3.896 -0.778 -1.213 0.00 0.00 C+0 HETATM 4 C UNK 0 -4.072 -2.293 -1.390 0.00 0.00 C+0 HETATM 5 C UNK 0 -3.274 -0.147 -2.425 0.00 0.00 C+0 HETATM 6 N UNK 0 -4.266 -0.288 -3.513 0.00 0.00 N+0 HETATM 7 C UNK 0 -4.393 0.725 -4.473 0.00 0.00 C+0 HETATM 8 O UNK 0 -3.633 1.763 -4.391 0.00 0.00 O+0 HETATM 9 C UNK 0 -5.331 0.741 -5.612 0.00 0.00 C+0 HETATM 10 C UNK 0 -6.599 1.440 -5.356 0.00 0.00 C+0 HETATM 11 C UNK 0 -7.515 1.479 -6.537 0.00 0.00 C+0 HETATM 12 C UNK 0 -7.949 0.159 -7.039 0.00 0.00 C+0 HETATM 13 O UNK 0 -7.619 -0.893 -6.438 0.00 0.00 O+0 HETATM 14 O UNK 0 -8.730 0.011 -8.179 0.00 0.00 O+0 HETATM 15 N UNK 0 -4.579 1.274 -6.784 0.00 0.00 N+0 HETATM 16 C UNK 0 -3.905 0.388 -7.612 0.00 0.00 C+0 HETATM 17 O UNK 0 -4.023 -0.875 -7.233 0.00 0.00 O+0 HETATM 18 C UNK 0 -3.111 0.656 -8.788 0.00 0.00 C+0 HETATM 19 C UNK 0 -3.943 0.996 -10.024 0.00 0.00 C+0 HETATM 20 C UNK 0 -4.777 2.237 -9.870 0.00 0.00 C+0 HETATM 21 C UNK 0 -3.879 3.439 -9.605 0.00 0.00 C+0 HETATM 22 C UNK 0 -5.657 2.465 -11.087 0.00 0.00 C+0 HETATM 23 N UNK 0 -2.329 -0.515 -9.158 0.00 0.00 N+0 HETATM 24 C UNK 0 -1.155 -0.583 -9.926 0.00 0.00 C+0 HETATM 25 O UNK 0 -0.681 0.440 -10.440 0.00 0.00 O+0 HETATM 26 C UNK 0 -0.496 -1.937 -10.094 0.00 0.00 C+0 HETATM 27 C UNK 0 0.301 -2.229 -11.135 0.00 0.00 C+0 HETATM 28 S UNK 0 0.836 -3.820 -10.713 0.00 0.00 S+0 HETATM 29 C UNK 0 -0.004 -3.983 -9.240 0.00 0.00 C+0 HETATM 30 C UNK 0 -0.055 -5.083 -8.245 0.00 0.00 C+0 HETATM 31 O UNK 0 -0.788 -4.862 -7.243 0.00 0.00 O+0 HETATM 32 C UNK 0 0.663 -6.329 -8.385 0.00 0.00 C+0 HETATM 33 C UNK 0 2.163 -6.196 -8.549 0.00 0.00 C+0 HETATM 34 C UNK 0 0.386 -7.150 -7.108 0.00 0.00 C+0 HETATM 35 N UNK 0 -0.650 -2.817 -9.145 0.00 0.00 N+0 HETATM 36 C UNK 0 -1.982 -0.816 -2.816 0.00 0.00 C+0 HETATM 37 O UNK 0 -2.078 -1.963 -3.316 0.00 0.00 O+0 HETATM 38 N UNK 0 -0.748 -0.156 -2.619 0.00 0.00 N+0 HETATM 39 C UNK 0 0.565 -0.627 -2.891 0.00 0.00 C+0 HETATM 40 C UNK 0 1.617 0.417 -2.644 0.00 0.00 C+0 HETATM 41 C UNK 0 1.662 0.941 -1.222 0.00 0.00 C+0 HETATM 42 C UNK 0 2.688 2.040 -1.130 0.00 0.00 C+0 HETATM 43 C UNK 0 2.838 2.699 0.201 0.00 0.00 C+0 HETATM 44 N UNK 0 3.257 1.855 1.279 0.00 0.00 N+0 HETATM 45 C UNK 0 4.194 2.164 2.280 0.00 0.00 C+0 HETATM 46 O UNK 0 3.833 1.960 3.506 0.00 0.00 O+0 HETATM 47 C UNK 0 5.545 2.693 2.207 0.00 0.00 C+0 HETATM 48 C UNK 0 6.080 3.105 0.878 0.00 0.00 C+0 HETATM 49 C UNK 0 6.121 2.078 -0.159 0.00 0.00 C+0 HETATM 50 N UNK 0 6.651 2.397 -1.430 0.00 0.00 N+0 HETATM 51 O UNK 0 5.701 0.931 0.061 0.00 0.00 O+0 HETATM 52 N UNK 0 6.556 2.044 3.004 0.00 0.00 N+0 HETATM 53 C UNK 0 6.526 1.034 3.935 0.00 0.00 C+0 HETATM 54 O UNK 0 6.867 1.342 5.140 0.00 0.00 O+0 HETATM 55 C UNK 0 6.151 -0.401 3.771 0.00 0.00 C+0 HETATM 56 C UNK 0 7.097 -1.065 2.731 0.00 0.00 C+0 HETATM 57 C UNK 0 6.764 -2.478 2.524 0.00 0.00 C+0 HETATM 58 O UNK 0 7.191 -3.438 3.188 0.00 0.00 O+0 HETATM 59 O UNK 0 5.876 -2.782 1.468 0.00 0.00 O+0 HETATM 60 N UNK 0 6.353 -1.162 4.986 0.00 0.00 N+0 HETATM 61 C UNK 0 5.489 -1.861 5.817 0.00 0.00 C+0 HETATM 62 O UNK 0 5.628 -3.154 5.827 0.00 0.00 O+0 HETATM 63 C UNK 0 4.414 -1.377 6.721 0.00 0.00 C+0 HETATM 64 C UNK 0 3.480 -2.515 7.116 0.00 0.00 C+0 HETATM 65 C UNK 0 2.806 -3.169 6.005 0.00 0.00 C+0 HETATM 66 C UNK 0 1.918 -4.210 6.191 0.00 0.00 C+0 HETATM 67 N UNK 0 1.482 -4.597 4.991 0.00 0.00 N+0 HETATM 68 C UNK 0 2.062 -3.838 4.048 0.00 0.00 C+0 HETATM 69 N UNK 0 2.863 -2.977 4.695 0.00 0.00 N+0 HETATM 70 N UNK 0 3.710 -0.219 6.224 0.00 0.00 N+0 HETATM 71 C UNK 0 2.960 0.735 6.902 0.00 0.00 C+0 HETATM 72 O UNK 0 3.328 1.954 6.859 0.00 0.00 O+0 HETATM 73 C UNK 0 1.724 0.516 7.711 0.00 0.00 C+0 HETATM 74 C UNK 0 2.175 0.506 9.180 0.00 0.00 C+0 HETATM 75 C UNK 0 1.062 0.273 10.128 0.00 0.00 C+0 HETATM 76 C UNK 0 0.778 -1.087 10.405 0.00 0.00 C+0 HETATM 77 C UNK 0 -0.248 -1.352 11.299 0.00 0.00 C+0 HETATM 78 C UNK 0 -0.994 -0.355 11.922 0.00 0.00 C+0 HETATM 79 C UNK 0 -0.702 0.959 11.636 0.00 0.00 C+0 HETATM 80 C UNK 0 0.322 1.216 10.744 0.00 0.00 C+0 HETATM 81 N UNK 0 0.664 1.449 7.499 0.00 0.00 N+0 HETATM 82 C UNK 0 0.596 2.770 7.064 0.00 0.00 C+0 HETATM 83 O UNK 0 0.219 3.619 7.993 0.00 0.00 O+0 HETATM 84 C UNK 0 0.852 3.444 5.784 0.00 0.00 C+0 HETATM 85 C UNK 0 1.613 4.745 5.902 0.00 0.00 C+0 HETATM 86 C UNK 0 1.826 5.344 4.495 0.00 0.00 C+0 HETATM 87 C UNK 0 1.034 5.776 6.814 0.00 0.00 C+0 HETATM 88 C UNK 0 -0.349 6.237 6.435 0.00 0.00 C+0 HETATM 89 N UNK 0 -0.368 3.618 5.005 0.00 0.00 N+0 HETATM 90 C UNK 0 -0.523 3.539 3.622 0.00 0.00 C+0 HETATM 91 O UNK 0 -1.476 4.139 2.999 0.00 0.00 O+0 HETATM 92 C UNK 0 0.356 2.773 2.667 0.00 0.00 C+0 HETATM 93 C UNK 0 -0.377 1.579 2.121 0.00 0.00 C+0 HETATM 94 C UNK 0 -0.848 0.581 3.109 0.00 0.00 C+0 HETATM 95 C UNK 0 0.244 -0.063 3.938 0.00 0.00 C+0 HETATM 96 N UNK 0 -0.318 -1.019 4.883 0.00 0.00 N+0 HETATM 97 N UNK 0 0.867 3.652 1.636 0.00 0.00 N+0 HETATM 98 C UNK 0 1.536 3.401 0.462 0.00 0.00 C+0 HETATM 99 O UNK 0 0.985 3.826 -0.620 0.00 0.00 O+0 HETATM 100 H UNK 0 -3.534 -0.685 2.080 0.00 0.00 H+0 HETATM 101 H UNK 0 -3.425 -2.316 1.398 0.00 0.00 H+0 HETATM 102 H UNK 0 -4.855 -1.315 0.985 0.00 0.00 H+0 HETATM 103 H UNK 0 -2.694 0.383 0.209 0.00 0.00 H+0 HETATM 104 H UNK 0 -2.118 -1.288 -0.182 0.00 0.00 H+0 HETATM 105 H UNK 0 -4.902 -0.385 -1.025 0.00 0.00 H+0 HETATM 106 H UNK 0 -3.106 -2.818 -1.496 0.00 0.00 H+0 HETATM 107 H UNK 0 -4.464 -2.655 -0.391 0.00 0.00 H+0 HETATM 108 H UNK 0 -4.841 -2.541 -2.116 0.00 0.00 H+0 HETATM 109 H UNK 0 -3.034 0.912 -2.361 0.00 0.00 H+0 HETATM 110 H UNK 0 -4.832 -1.139 -3.527 0.00 0.00 H+0 HETATM 111 H UNK 0 -5.514 -0.333 -5.851 0.00 0.00 H+0 HETATM 112 H UNK 0 -6.472 2.459 -4.910 0.00 0.00 H+0 HETATM 113 H UNK 0 -7.143 0.873 -4.551 0.00 0.00 H+0 HETATM 114 H UNK 0 -7.139 2.116 -7.376 0.00 0.00 H+0 HETATM 115 H UNK 0 -8.461 2.002 -6.198 0.00 0.00 H+0 HETATM 116 H UNK 0 -9.026 0.791 -8.766 0.00 0.00 H+0 HETATM 117 H UNK 0 -4.620 2.296 -6.868 0.00 0.00 H+0 HETATM 118 H UNK 0 -2.474 1.561 -8.646 0.00 0.00 H+0 HETATM 119 H UNK 0 -4.595 0.147 -10.314 0.00 0.00 H+0 HETATM 120 H UNK 0 -3.253 1.196 -10.891 0.00 0.00 H+0 HETATM 121 H UNK 0 -5.428 2.123 -8.998 0.00 0.00 H+0 HETATM 122 H UNK 0 -3.480 3.449 -8.580 0.00 0.00 H+0 HETATM 123 H UNK 0 -2.997 3.411 -10.277 0.00 0.00 H+0 HETATM 124 H UNK 0 -4.493 4.350 -9.819 0.00 0.00 H+0 HETATM 125 H UNK 0 -5.311 1.751 -11.874 0.00 0.00 H+0 HETATM 126 H UNK 0 -6.705 2.228 -10.785 0.00 0.00 H+0 HETATM 127 H UNK 0 -5.527 3.509 -11.397 0.00 0.00 H+0 HETATM 128 H UNK 0 -2.711 -1.442 -8.780 0.00 0.00 H+0 HETATM 129 H UNK 0 0.567 -1.631 -12.028 0.00 0.00 H+0 HETATM 130 H UNK 0 0.189 -6.937 -9.190 0.00 0.00 H+0 HETATM 131 H UNK 0 2.329 -5.420 -9.309 0.00 0.00 H+0 HETATM 132 H UNK 0 2.586 -5.943 -7.564 0.00 0.00 H+0 HETATM 133 H UNK 0 2.524 -7.204 -8.882 0.00 0.00 H+0 HETATM 134 H UNK 0 0.703 -6.484 -6.253 0.00 0.00 H+0 HETATM 135 H UNK 0 -0.716 -7.244 -7.019 0.00 0.00 H+0 HETATM 136 H UNK 0 0.893 -8.117 -7.124 0.00 0.00 H+0 HETATM 137 H UNK 0 -0.828 0.831 -2.217 0.00 0.00 H+0 HETATM 138 H UNK 0 0.829 -1.510 -2.257 0.00 0.00 H+0 HETATM 139 H UNK 0 0.685 -1.001 -3.941 0.00 0.00 H+0 HETATM 140 H UNK 0 1.533 1.281 -3.337 0.00 0.00 H+0 HETATM 141 H UNK 0 2.598 -0.060 -2.926 0.00 0.00 H+0 HETATM 142 H UNK 0 0.661 1.225 -0.930 0.00 0.00 H+0 HETATM 143 H UNK 0 2.028 0.099 -0.561 0.00 0.00 H+0 HETATM 144 H UNK 0 2.361 2.815 -1.886 0.00 0.00 H+0 HETATM 145 H UNK 0 3.634 1.652 -1.569 0.00 0.00 H+0 HETATM 146 H UNK 0 3.555 3.549 0.032 0.00 0.00 H+0 HETATM 147 H UNK 0 2.799 0.907 1.302 0.00 0.00 H+0 HETATM 148 H UNK 0 5.478 3.756 2.736 0.00 0.00 H+0 HETATM 149 H UNK 0 7.194 3.328 1.088 0.00 0.00 H+0 HETATM 150 H UNK 0 5.742 4.114 0.546 0.00 0.00 H+0 HETATM 151 H UNK 0 7.312 3.224 -1.575 0.00 0.00 H+0 HETATM 152 H UNK 0 6.434 1.859 -2.298 0.00 0.00 H+0 HETATM 153 H UNK 0 7.521 2.499 2.814 0.00 0.00 H+0 HETATM 154 H UNK 0 5.177 -0.486 3.317 0.00 0.00 H+0 HETATM 155 H UNK 0 7.178 -0.482 1.822 0.00 0.00 H+0 HETATM 156 H UNK 0 8.123 -1.011 3.222 0.00 0.00 H+0 HETATM 157 H UNK 0 4.928 -2.436 1.475 0.00 0.00 H+0 HETATM 158 H UNK 0 7.395 -1.176 5.258 0.00 0.00 H+0 HETATM 159 H UNK 0 4.902 -1.159 7.741 0.00 0.00 H+0 HETATM 160 H UNK 0 4.198 -3.286 7.553 0.00 0.00 H+0 HETATM 161 H UNK 0 2.833 -2.267 7.972 0.00 0.00 H+0 HETATM 162 H UNK 0 1.611 -4.655 7.164 0.00 0.00 H+0 HETATM 163 H UNK 0 1.880 -3.941 2.985 0.00 0.00 H+0 HETATM 164 H UNK 0 3.446 -2.255 4.193 0.00 0.00 H+0 HETATM 165 H UNK 0 3.792 -0.085 5.166 0.00 0.00 H+0 HETATM 166 H UNK 0 1.308 -0.514 7.573 0.00 0.00 H+0 HETATM 167 H UNK 0 2.557 1.544 9.402 0.00 0.00 H+0 HETATM 168 H UNK 0 3.026 -0.169 9.325 0.00 0.00 H+0 HETATM 169 H UNK 0 1.321 -1.884 9.950 0.00 0.00 H+0 HETATM 170 H UNK 0 -0.519 -2.388 11.559 0.00 0.00 H+0 HETATM 171 H UNK 0 -1.783 -0.611 12.612 0.00 0.00 H+0 HETATM 172 H UNK 0 -1.234 1.774 12.076 0.00 0.00 H+0 HETATM 173 H UNK 0 0.531 2.260 10.541 0.00 0.00 H+0 HETATM 174 H UNK 0 -0.307 1.019 7.744 0.00 0.00 H+0 HETATM 175 H UNK 0 1.560 2.827 5.130 0.00 0.00 H+0 HETATM 176 H UNK 0 2.638 4.507 6.239 0.00 0.00 H+0 HETATM 177 H UNK 0 2.378 6.305 4.687 0.00 0.00 H+0 HETATM 178 H UNK 0 0.876 5.559 4.002 0.00 0.00 H+0 HETATM 179 H UNK 0 2.502 4.666 3.966 0.00 0.00 H+0 HETATM 180 H UNK 0 1.157 5.614 7.879 0.00 0.00 H+0 HETATM 181 H UNK 0 1.676 6.725 6.635 0.00 0.00 H+0 HETATM 182 H UNK 0 -0.460 7.318 6.760 0.00 0.00 H+0 HETATM 183 H UNK 0 -1.115 5.716 7.035 0.00 0.00 H+0 HETATM 184 H UNK 0 -0.548 6.139 5.356 0.00 0.00 H+0 HETATM 185 H UNK 0 -1.233 3.837 5.576 0.00 0.00 H+0 HETATM 186 H UNK 0 1.231 2.384 3.219 0.00 0.00 H+0 HETATM 187 H UNK 0 0.274 1.001 1.395 0.00 0.00 H+0 HETATM 188 H UNK 0 -1.268 1.961 1.563 0.00 0.00 H+0 HETATM 189 H UNK 0 -1.721 0.879 3.716 0.00 0.00 H+0 HETATM 190 H UNK 0 -1.238 -0.281 2.477 0.00 0.00 H+0 HETATM 191 H UNK 0 0.896 0.668 4.437 0.00 0.00 H+0 HETATM 192 H UNK 0 0.934 -0.677 3.289 0.00 0.00 H+0 HETATM 193 H UNK 0 -0.454 -1.954 4.477 0.00 0.00 H+0 HETATM 194 H UNK 0 -1.181 -0.615 5.315 0.00 0.00 H+0 HETATM 195 H UNK 0 0.673 4.696 1.847 0.00 0.00 H+0 CONECT 1 2 100 101 102 CONECT 2 1 3 103 104 CONECT 3 2 4 5 105 CONECT 4 3 106 107 108 CONECT 5 3 6 36 109 CONECT 6 5 7 110 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 15 111 CONECT 10 9 11 112 113 CONECT 11 10 12 114 115 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 116 CONECT 15 9 16 117 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 23 118 CONECT 19 18 20 119 120 CONECT 20 19 21 22 121 CONECT 21 20 122 123 124 CONECT 22 20 125 126 127 CONECT 23 18 24 128 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 27 35 CONECT 27 26 28 129 CONECT 28 27 29 CONECT 29 28 30 35 CONECT 30 29 31 32 CONECT 31 30 CONECT 32 30 33 34 130 CONECT 33 32 131 132 133 CONECT 34 32 134 135 136 CONECT 35 29 26 CONECT 36 5 37 38 CONECT 37 36 CONECT 38 36 39 137 CONECT 39 38 40 138 139 CONECT 40 39 41 140 141 CONECT 41 40 42 142 143 CONECT 42 41 43 144 145 CONECT 43 42 44 98 146 CONECT 44 43 45 147 CONECT 45 44 46 47 CONECT 46 45 CONECT 47 45 48 52 148 CONECT 48 47 49 149 150 CONECT 49 48 50 51 CONECT 50 49 151 152 CONECT 51 49 CONECT 52 47 53 153 CONECT 53 52 54 55 CONECT 54 53 CONECT 55 53 56 60 154 CONECT 56 55 57 155 156 CONECT 57 56 58 59 CONECT 58 57 CONECT 59 57 157 CONECT 60 55 61 158 CONECT 61 60 62 63 CONECT 62 61 CONECT 63 61 64 70 159 CONECT 64 63 65 160 161 CONECT 65 64 66 69 CONECT 66 65 67 162 CONECT 67 66 68 CONECT 68 67 69 163 CONECT 69 68 65 164 CONECT 70 63 71 165 CONECT 71 70 72 73 CONECT 72 71 CONECT 73 71 74 81 166 CONECT 74 73 75 167 168 CONECT 75 74 76 80 CONECT 76 75 77 169 CONECT 77 76 78 170 CONECT 78 77 79 171 CONECT 79 78 80 172 CONECT 80 79 75 173 CONECT 81 73 82 174 CONECT 82 81 83 84 CONECT 83 82 CONECT 84 82 85 89 175 CONECT 85 84 86 87 176 CONECT 86 85 177 178 179 CONECT 87 85 88 180 181 CONECT 88 87 182 183 184 CONECT 89 84 90 185 CONECT 90 89 91 92 CONECT 91 90 CONECT 92 90 93 97 186 CONECT 93 92 94 187 188 CONECT 94 93 95 189 190 CONECT 95 94 96 191 192 CONECT 96 95 193 194 CONECT 97 92 98 195 CONECT 98 97 99 43 CONECT 99 98 CONECT 100 1 CONECT 101 1 CONECT 102 1 CONECT 103 2 CONECT 104 2 CONECT 105 3 CONECT 106 4 CONECT 107 4 CONECT 108 4 CONECT 109 5 CONECT 110 6 CONECT 111 9 CONECT 112 10 CONECT 113 10 CONECT 114 11 CONECT 115 11 CONECT 116 14 CONECT 117 15 CONECT 118 18 CONECT 119 19 CONECT 120 19 CONECT 121 20 CONECT 122 21 CONECT 123 21 CONECT 124 21 CONECT 125 22 CONECT 126 22 CONECT 127 22 CONECT 128 23 CONECT 129 27 CONECT 130 32 CONECT 131 33 CONECT 132 33 CONECT 133 33 CONECT 134 34 CONECT 135 34 CONECT 136 34 CONECT 137 38 CONECT 138 39 CONECT 139 39 CONECT 140 40 CONECT 141 40 CONECT 142 41 CONECT 143 41 CONECT 144 42 CONECT 145 42 CONECT 146 43 CONECT 147 44 CONECT 148 47 CONECT 149 48 CONECT 150 48 CONECT 151 50 CONECT 152 50 CONECT 153 52 CONECT 154 55 CONECT 155 56 CONECT 156 56 CONECT 157 59 CONECT 158 60 CONECT 159 63 CONECT 160 64 CONECT 161 64 CONECT 162 66 CONECT 163 68 CONECT 164 69 CONECT 165 70 CONECT 166 73 CONECT 167 74 CONECT 168 74 CONECT 169 76 CONECT 170 77 CONECT 171 78 CONECT 172 79 CONECT 173 80 CONECT 174 81 CONECT 175 84 CONECT 176 85 CONECT 177 86 CONECT 178 86 CONECT 179 86 CONECT 180 87 CONECT 181 87 CONECT 182 88 CONECT 183 88 CONECT 184 88 CONECT 185 89 CONECT 186 92 CONECT 187 93 CONECT 188 93 CONECT 189 94 CONECT 190 94 CONECT 191 95 CONECT 192 95 CONECT 193 96 CONECT 194 96 CONECT 195 97 MASTER 0 0 0 0 0 0 0 0 195 0 396 0 END SMILES for NP0022447 (Bacitracin H1)[H]OC(=O)C([H])([H])C([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C1=C([H])SC(=N1)C(=O)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C1=O)C([H])([H])C([H])([H])C([H])([H])N([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C1=C([H])N=C([H])N1[H])C([H])([H])C(=O)O[H])C([H])([H])C(=O)N([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] INCHI for NP0022447 (Bacitracin H1)InChI=1S/C65H96N16O17S/c1-9-35(7)51(80-56(90)41(21-22-49(83)84)73-57(91)42(25-33(3)4)74-62(96)47-31-99-65(79-47)53(87)34(5)6)63(97)69-24-15-14-19-39-54(88)71-40(20-16-23-66)55(89)81-52(36(8)10-2)64(98)78-43(26-37-17-12-11-13-18-37)58(92)75-44(27-38-30-68-32-70-38)59(93)77-46(29-50(85)86)61(95)76-45(28-48(67)82)60(94)72-39/h11-13,17-18,30-36,39-46,51-52H,9-10,14-16,19-29,66H2,1-8H3,(H2,67,82)(H,68,70)(H,69,97)(H,71,88)(H,72,94)(H,73,91)(H,74,96)(H,75,92)(H,76,95)(H,77,93)(H,78,98)(H,80,90)(H,81,89)(H,83,84)(H,85,86)/t35-,36-,39-,40+,41+,42-,43+,44-,45-,46+,51-,52-/m0/s1 3D Structure for NP0022447 (Bacitracin H1) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C65H96N16O17S | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1405.6400 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1404.68601 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (4R)-4-{[(1S,2S)-1-({4-[(2S,5R,8S,11R,14S,17R,20S)-5-(3-aminopropyl)-11-benzyl-8-[(2S)-butan-2-yl]-20-(carbamoylmethyl)-17-(carboxymethyl)-14-[(1H-imidazol-5-yl)methyl]-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptaazacyclohenicosan-2-yl]butyl}carbamoyl)-2-methylbutyl]carbamoyl}-4-[(2S)-4-methyl-2-{[2-(2-methylpropanoyl)-1,3-thiazol-4-yl]formamido}pentanamido]butanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (4R)-4-{[(1S,2S)-1-({4-[(2S,5R,8S,11R,14S,17R,20S)-5-(3-aminopropyl)-11-benzyl-8-[(2S)-butan-2-yl]-20-(carbamoylmethyl)-17-(carboxymethyl)-14-(3H-imidazol-4-ylmethyl)-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptaazacyclohenicosan-2-yl]butyl}carbamoyl)-2-methylbutyl]carbamoyl}-4-[(2S)-4-methyl-2-{[2-(2-methylpropanoyl)-1,3-thiazol-4-yl]formamido}pentanamido]butanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@H](C)[C@H](NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)C1=CSC(=N1)C(=O)C(C)C)C(=O)NCCCC[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H](CC2=CN=CN2)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@@H](NC(=O)[C@@H](CCCN)NC1=O)[C@@H](C)CC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C65H96N16O17S/c1-9-35(7)51(80-56(90)41(21-22-49(83)84)73-57(91)42(25-33(3)4)74-62(96)47-31-99-65(79-47)53(87)34(5)6)63(97)69-24-15-14-19-39-54(88)71-40(20-16-23-66)55(89)81-52(36(8)10-2)64(98)78-43(26-37-17-12-11-13-18-37)58(92)75-44(27-38-30-68-32-70-38)59(93)77-46(29-50(85)86)61(95)76-45(28-48(67)82)60(94)72-39/h11-13,17-18,30-36,39-46,51-52H,9-10,14-16,19-29,66H2,1-8H3,(H2,67,82)(H,68,70)(H,69,97)(H,71,88)(H,72,94)(H,73,91)(H,74,96)(H,75,92)(H,76,95)(H,77,93)(H,78,98)(H,80,90)(H,81,89)(H,83,84)(H,85,86)/t35-,36-,39-,40+,41+,42-,43+,44-,45-,46+,51-,52-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | AEZUVBIKLIFWMS-XMMRDIHPSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| 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 | NPA008299 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 8210017 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 10034452 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
