Showing NP-Card for Bacitracin H2 (NP0022448)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 07:37:39 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:39:05 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0022448 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Bacitracin H2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Bacitracin H2 is found in Bacillus. Based on a literature review very few articles have been published on (4R)-4-{[(1S,2S)-1-({4-[(2S,5R,8S,11R,14S,17R,20S)-5-(3-aminopropyl)-11-benzyl-17-(carboxymethyl)-3,6,9,12,15,18,21-heptahydroxy-20-[(C-hydroxycarbonimidoyl)methyl]-14-[(1H-imidazol-5-yl)methyl]-8-(propan-2-yl)-1,4,7,10,13,16,19-heptaazacyclohenicosa-1(21),3,6,9,12,15,18-heptaen-2-yl]butyl}-C-hydroxycarbonimidoyl)-2-methylbutyl]-C-hydroxycarbonimidoyl}-4-{[(2S)-1-hydroxy-2-{[hydroxy({2-[(2S)-2-methylbutanoyl]-1,3-thiazol-4-yl})methylidene]amino}-4-methylpentylidene]amino}butanoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0022448 (Bacitracin H2)
Mrv1652307042108083D
195198 0 0 0 0 999 V2000
-6.0660 -7.2948 -3.1805 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5827 -5.8992 -3.2328 C 0 0 1 0 0 0 0 0 0 0 0 0
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-7.6596 -1.1419 0.4342 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5697 0.3190 0.3368 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.9036 2.6002 0.9092 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5839 3.5159 1.9844 C 0 0 2 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0022448 (Bacitracin H2)
RDKit 3D
195198 0 0 0 0 0 0 0 0999 V2000
-6.0660 -7.2948 -3.1805 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.9992 5.6466 -0.3233 O 0 0 0 0 0 0 0 0 0 0 0 0
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5.5481 2.3752 3.3106 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.1685 0.3707 3.5010 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.2022 -2.1369 2.1950 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.0253 -4.0616 4.0488 H 0 0 0 0 0 0 0 0 0 0 0 0
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96191 1 0
97192 1 0
97193 1 0
97194 1 0
98195 1 0
M END
3D SDF for NP0022448 (Bacitracin H2)
Mrv1652307042108083D
195198 0 0 0 0 999 V2000
-6.0660 -7.2948 -3.1805 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5827 -5.8992 -3.2328 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0008 -5.3935 -1.8465 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.1064 -6.1774 -1.2382 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1414 -3.9515 -1.8793 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0202 -3.3272 -2.9738 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4176 -3.1352 -0.6919 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4736 -1.8177 -0.6792 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.6596 -1.1419 0.4342 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5697 0.3190 0.3368 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9969 0.8628 -0.7306 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0113 1.1817 1.3192 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9036 2.6002 0.9092 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5839 3.5159 1.9844 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4726 3.6958 3.1569 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8193 4.7765 4.0598 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5044 2.4637 4.0318 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6216 2.5233 0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6646 1.9613 0.5872 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5587 3.0100 -1.2650 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2836 2.7885 -1.9551 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3581 3.0494 -3.3864 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0482 2.7871 -4.1219 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3010 3.0316 -5.5630 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4027 2.8484 -6.4381 O 0 0 0 0 0 0 0 0 0 0 0 0
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-4.1121 1.2256 -1.7770 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1812 0.6276 -1.8377 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8707 0.7516 -1.5811 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1893 -0.4643 -1.3635 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8969 -1.1991 -2.6395 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5479 -2.1804 -2.9931 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8409 -0.6878 -3.4197 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3514 -1.2278 -4.6347 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4684 -0.2095 -5.3625 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5822 0.4591 -4.7255 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8202 -0.2391 -4.3115 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7164 0.8340 -3.7131 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0468 0.3674 -3.3767 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0240 1.2215 -2.8103 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7184 0.7433 -1.8455 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3294 2.6110 -3.2190 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7290 3.0187 -2.7361 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9691 4.3952 -3.1541 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2039 5.0009 -2.8266 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1050 5.0305 -3.7910 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3257 3.5980 -2.9726 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1059 4.5309 -1.9748 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4473 5.5902 -2.3379 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5010 4.5273 -0.5442 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3609 5.9297 0.0889 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9508 6.3594 0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9992 5.6466 -0.3233 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5703 7.6407 0.5221 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6051 3.6979 0.2574 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6969 3.2195 1.5296 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7142 3.4646 2.3399 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7748 2.4167 2.2040 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1251 3.0486 2.1359 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0836 2.1520 2.8707 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8412 1.1321 2.3810 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5648 0.5942 3.3767 N 0 0 0 0 0 0 0 0 0 0 0 0
9.2718 1.2685 4.4998 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3629 2.2258 4.2036 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7257 1.0515 1.7366 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7578 -0.1588 2.3741 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5545 -1.0715 1.8485 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0877 -0.7081 3.5561 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9909 0.0598 4.1777 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4753 -0.7191 5.3608 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1576 -0.5751 6.5472 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7547 -1.2326 7.7036 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6323 -2.0649 7.6832 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9883 -2.1732 6.4757 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3766 -1.5281 5.3271 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7264 -2.1143 3.4404 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2283 -2.8599 2.4019 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9979 -3.7555 1.8756 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8863 -2.8272 1.7350 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2947 -4.2340 2.0167 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1731 -4.4848 3.4894 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9618 -4.3972 1.3113 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9839 -2.7221 0.3001 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1044 -1.5932 -0.5192 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1754 -1.5792 -1.2459 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2462 -0.4229 -0.7118 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5798 0.0556 0.5942 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8105 1.3407 0.3133 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1108 1.7758 1.5829 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6531 2.9759 1.3949 N 0 0 2 0 0 0 0 0 0 0 0 0
2.9580 0.7176 -1.2199 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0386 1.3232 -2.4517 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4680 2.4757 -2.5778 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8055 -1.3507 -0.3120 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2051 -1.7883 -0.6071 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9735 -2.5787 0.0200 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7553 -3.3360 1.1049 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8026 -1.8706 1.5688 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6477 -3.4899 0.9518 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.8056 -7.6192 -4.2265 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7309 -8.0527 -2.7621 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0900 -7.3568 -2.6346 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7490 -5.2288 -3.5740 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4288 -5.8496 -3.9584 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0860 -5.6109 -1.2165 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1281 -7.1848 -1.6652 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9599 -6.3191 -0.1257 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0839 -5.6450 -1.3599 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6920 0.8631 2.1989 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6814 2.9245 0.2301 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3903 4.5837 1.5982 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5379 3.2846 2.4323 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4809 4.0621 2.8721 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5185 4.3479 5.0357 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9349 5.1578 3.5489 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5619 5.6195 4.1835 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2636 1.7823 3.6573 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7982 2.7978 5.0721 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5042 2.0439 4.1548 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3672 3.4891 -1.7008 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4422 3.2139 -1.4321 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5933 4.1299 -3.5780 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1775 2.4899 -3.8664 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2601 3.4896 -3.7493 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6471 1.7707 -3.9223 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3220 2.8280 -6.2270 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0990 1.5971 -1.6001 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1749 -0.2662 -0.9324 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3399 0.2010 -3.0798 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2583 -2.1510 -4.4996 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2110 -1.4954 -5.2811 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2864 0.5303 -5.8062 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7981 -0.7474 -6.3194 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9442 1.2697 -5.4703 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2495 1.1328 -3.8676 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3290 -0.5848 -5.2575 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6962 -1.1175 -3.6805 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8069 1.5988 -4.4713 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2690 -0.6291 -3.5676 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5305 2.5798 -4.3648 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4397 2.3486 -3.2824 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8874 2.8036 -1.6646 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5969 4.9620 -1.8570 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7784 5.5110 -3.5310 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5813 3.6268 -3.7695 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5494 4.3002 -0.4697 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6693 5.8260 1.1517 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9768 6.6803 -0.4481 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2052 8.3086 -0.1502 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7144 3.4541 -0.2952 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5481 2.3752 3.3106 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0930 3.9931 2.7182 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5676 3.1550 1.1454 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8492 0.8088 1.3425 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6824 1.0875 5.4792 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9710 2.8883 4.9202 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6516 1.0004 0.6613 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9463 -0.6447 4.3538 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3469 1.0164 4.6563 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1685 0.3707 3.5010 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0462 0.0608 6.6497 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2649 -1.1397 8.6416 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3171 -2.5751 8.5829 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1081 -2.8100 6.4028 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8174 -1.6586 4.4256 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9121 -2.6563 4.3740 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2022 -2.1369 2.1950 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9881 -4.9793 1.5755 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1537 -5.5921 3.6893 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0253 -4.0616 4.0488 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2012 -4.0620 3.8325 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6901 -5.4624 1.4196 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1981 -3.7567 1.8425 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0677 -4.1516 0.2628 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9757 -3.6768 -0.2021 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3465 -0.6973 -1.3490 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8795 -0.7106 0.9688 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4059 0.3289 1.2612 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2598 1.3901 -0.5959 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6182 2.1591 0.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8814 2.0160 2.3446 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4877 0.9473 2.0232 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6012 3.3991 0.4642 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5851 3.6138 2.2029 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5246 1.1880 -0.4088 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8383 -0.7872 0.6775 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4105 -2.8555 -0.2627 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9045 -1.1986 0.0318 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4166 -1.8190 -1.6678 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9855 -2.3060 0.3578 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0149 -3.2247 -0.8849 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2647 -4.2400 0.6727 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5623 -2.6740 1.4981 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1175 -3.7249 1.9005 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9711 -1.5202 2.6032 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 2 0 0 0 0
5 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
13 18 1 0 0 0 0
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20 21 1 0 0 0 0
21 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
21 27 1 0 0 0 0
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29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 2 0 0 0 0
40 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
44 46 2 0 0 0 0
42 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 2 0 0 0 0
48 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
52 54 1 0 0 0 0
50 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
56 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 2 0 0 0 0
61 62 1 0 0 0 0
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63 64 1 0 0 0 0
58 65 1 0 0 0 0
65 66 1 0 0 0 0
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68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 2 0 0 0 0
71 72 1 0 0 0 0
72 73 2 0 0 0 0
73 74 1 0 0 0 0
74 75 2 0 0 0 0
68 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 2 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
80 82 1 0 0 0 0
79 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 2 0 0 0 0
84 86 1 0 0 0 0
86 87 1 0 0 0 0
87 88 1 0 0 0 0
88 89 1 0 0 0 0
89 90 1 0 0 0 0
86 91 1 0 0 0 0
91 92 1 0 0 0 0
92 93 2 0 0 0 0
30 94 1 0 0 0 0
94 95 1 0 0 0 0
94 96 1 0 0 0 0
96 97 1 0 0 0 0
9 98 2 0 0 0 0
98 99 1 0 0 0 0
99 7 1 0 0 0 0
92 38 1 0 0 0 0
64 60 1 0 0 0 0
75 70 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
12109 1 0 0 0 0
13110 1 6 0 0 0
14111 1 0 0 0 0
14112 1 0 0 0 0
15113 1 6 0 0 0
16114 1 0 0 0 0
16115 1 0 0 0 0
16116 1 0 0 0 0
17117 1 0 0 0 0
17118 1 0 0 0 0
17119 1 0 0 0 0
20120 1 0 0 0 0
21121 1 1 0 0 0
22122 1 0 0 0 0
22123 1 0 0 0 0
23124 1 0 0 0 0
23125 1 0 0 0 0
26126 1 0 0 0 0
29127 1 0 0 0 0
30128 1 1 0 0 0
33129 1 0 0 0 0
34130 1 0 0 0 0
34131 1 0 0 0 0
35132 1 0 0 0 0
35133 1 0 0 0 0
36134 1 0 0 0 0
36135 1 0 0 0 0
37136 1 0 0 0 0
37137 1 0 0 0 0
38138 1 6 0 0 0
39139 1 0 0 0 0
42140 1 6 0 0 0
43141 1 0 0 0 0
43142 1 0 0 0 0
45143 1 0 0 0 0
45144 1 0 0 0 0
47145 1 0 0 0 0
50146 1 6 0 0 0
51147 1 0 0 0 0
51148 1 0 0 0 0
54149 1 0 0 0 0
55150 1 0 0 0 0
58151 1 1 0 0 0
59152 1 0 0 0 0
59153 1 0 0 0 0
61154 1 0 0 0 0
63155 1 0 0 0 0
64156 1 0 0 0 0
65157 1 0 0 0 0
68158 1 1 0 0 0
69159 1 0 0 0 0
69160 1 0 0 0 0
71161 1 0 0 0 0
72162 1 0 0 0 0
73163 1 0 0 0 0
74164 1 0 0 0 0
75165 1 0 0 0 0
76166 1 0 0 0 0
79167 1 1 0 0 0
80168 1 6 0 0 0
81169 1 0 0 0 0
81170 1 0 0 0 0
81171 1 0 0 0 0
82172 1 0 0 0 0
82173 1 0 0 0 0
82174 1 0 0 0 0
83175 1 0 0 0 0
86176 1 6 0 0 0
87177 1 0 0 0 0
87178 1 0 0 0 0
88179 1 0 0 0 0
88180 1 0 0 0 0
89181 1 0 0 0 0
89182 1 0 0 0 0
90183 1 0 0 0 0
90184 1 0 0 0 0
91185 1 0 0 0 0
94186 1 1 0 0 0
95187 1 0 0 0 0
95188 1 0 0 0 0
95189 1 0 0 0 0
96190 1 0 0 0 0
96191 1 0 0 0 0
97192 1 0 0 0 0
97193 1 0 0 0 0
97194 1 0 0 0 0
98195 1 0 0 0 0
M END
> <DATABASE_ID>
NP0022448
> <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])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])[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)52(81-56(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)36(8)10-2)63(97)69-24-15-14-19-39-54(88)71-40(20-16-23-66)55(89)80-51(34(5)6)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,80,89)(H,81,90)(H,83,84)(H,85,86)/t35-,36-,39-,40+,41+,42-,43+,44-,45-,46+,51-,52-/m0/s1
> <INCHI_KEY>
YGTICOPETLIWNI-XMMRDIHPSA-N
> <FORMULA>
C65H96N16O17S
> <MOLECULAR_WEIGHT>
1405.64
> <EXACT_MASS>
1404.686006869
> <JCHEM_ACCEPTOR_COUNT>
20
> <JCHEM_ATOM_COUNT>
195
> <JCHEM_AVERAGE_POLARIZABILITY>
144.5970919298185
> <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-20-(carbamoylmethyl)-17-(carboxymethyl)-14-[(1H-imidazol-5-yl)methyl]-3,6,9,12,15,18,21-heptaoxo-8-(propan-2-yl)-1,4,7,10,13,16,19-heptaazacyclohenicosan-2-yl]butyl}carbamoyl)-2-methylbutyl]carbamoyl}-4-[(2S)-4-methyl-2-({2-[(2S)-2-methylbutanoyl]-1,3-thiazol-4-yl}formamido)pentanamido]butanoic acid
> <ALOGPS_LOGP>
-0.74
> <JCHEM_LOGP>
-5.821038868346416
> <ALOGPS_LOGS>
-5.12
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
3.8530717941164445
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.245689487296955
> <JCHEM_PKA_STRONGEST_BASIC>
9.597139351987874
> <JCHEM_POLAR_SURFACE_AREA>
522.4499999999998
> <JCHEM_REFRACTIVITY>
354.76040000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
34
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.07e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(4R)-4-{[(1S,2S)-1-({4-[(2S,5R,8S,11R,14S,17R,20S)-5-(3-aminopropyl)-11-benzyl-20-(carbamoylmethyl)-17-(carboxymethyl)-14-(3H-imidazol-4-ylmethyl)-8-isopropyl-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-[(2S)-2-methylbutanoyl]-1,3-thiazol-4-yl}formamido)pentanamido]butanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0022448 (Bacitracin H2)
RDKit 3D
195198 0 0 0 0 0 0 0 0999 V2000
-6.0660 -7.2948 -3.1805 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5827 -5.8992 -3.2328 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0008 -5.3935 -1.8465 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.1064 -6.1774 -1.2382 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1414 -3.9515 -1.8793 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0202 -3.3272 -2.9738 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4176 -3.1352 -0.6919 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0022448 (Bacitracin H2)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 -6.066 -7.295 -3.180 0.00 0.00 C+0 HETATM 2 C UNK 0 -6.583 -5.899 -3.233 0.00 0.00 C+0 HETATM 3 C UNK 0 -7.001 -5.394 -1.847 0.00 0.00 C+0 HETATM 4 C UNK 0 -8.106 -6.177 -1.238 0.00 0.00 C+0 HETATM 5 C UNK 0 -7.141 -3.951 -1.879 0.00 0.00 C+0 HETATM 6 O UNK 0 -7.020 -3.327 -2.974 0.00 0.00 O+0 HETATM 7 C UNK 0 -7.418 -3.135 -0.692 0.00 0.00 C+0 HETATM 8 N UNK 0 -7.474 -1.818 -0.679 0.00 0.00 N+0 HETATM 9 C UNK 0 -7.660 -1.142 0.434 0.00 0.00 C+0 HETATM 10 C UNK 0 -7.570 0.319 0.337 0.00 0.00 C+0 HETATM 11 O UNK 0 -7.997 0.863 -0.731 0.00 0.00 O+0 HETATM 12 N UNK 0 -7.011 1.182 1.319 0.00 0.00 N+0 HETATM 13 C UNK 0 -6.904 2.600 0.909 0.00 0.00 C+0 HETATM 14 C UNK 0 -6.584 3.516 1.984 0.00 0.00 C+0 HETATM 15 C UNK 0 -7.473 3.696 3.157 0.00 0.00 C+0 HETATM 16 C UNK 0 -6.819 4.777 4.060 0.00 0.00 C+0 HETATM 17 C UNK 0 -7.504 2.464 4.032 0.00 0.00 C+0 HETATM 18 C UNK 0 -5.622 2.523 0.030 0.00 0.00 C+0 HETATM 19 O UNK 0 -4.665 1.961 0.587 0.00 0.00 O+0 HETATM 20 N UNK 0 -5.559 3.010 -1.265 0.00 0.00 N+0 HETATM 21 C UNK 0 -4.284 2.789 -1.955 0.00 0.00 C+0 HETATM 22 C UNK 0 -4.358 3.049 -3.386 0.00 0.00 C+0 HETATM 23 C UNK 0 -3.048 2.787 -4.122 0.00 0.00 C+0 HETATM 24 C UNK 0 -3.301 3.032 -5.563 0.00 0.00 C+0 HETATM 25 O UNK 0 -2.403 2.848 -6.438 0.00 0.00 O+0 HETATM 26 O UNK 0 -4.540 3.476 -6.051 0.00 0.00 O+0 HETATM 27 C UNK 0 -4.112 1.226 -1.777 0.00 0.00 C+0 HETATM 28 O UNK 0 -5.181 0.628 -1.838 0.00 0.00 O+0 HETATM 29 N UNK 0 -2.871 0.752 -1.581 0.00 0.00 N+0 HETATM 30 C UNK 0 -2.189 -0.464 -1.363 0.00 0.00 C+0 HETATM 31 C UNK 0 -1.897 -1.199 -2.640 0.00 0.00 C+0 HETATM 32 O UNK 0 -2.548 -2.180 -2.993 0.00 0.00 O+0 HETATM 33 N UNK 0 -0.841 -0.688 -3.420 0.00 0.00 N+0 HETATM 34 C UNK 0 -0.351 -1.228 -4.635 0.00 0.00 C+0 HETATM 35 C UNK 0 0.468 -0.210 -5.362 0.00 0.00 C+0 HETATM 36 C UNK 0 1.582 0.459 -4.726 0.00 0.00 C+0 HETATM 37 C UNK 0 2.820 -0.239 -4.311 0.00 0.00 C+0 HETATM 38 C UNK 0 3.716 0.834 -3.713 0.00 0.00 C+0 HETATM 39 N UNK 0 5.047 0.367 -3.377 0.00 0.00 N+0 HETATM 40 C UNK 0 6.024 1.222 -2.810 0.00 0.00 C+0 HETATM 41 O UNK 0 6.718 0.743 -1.845 0.00 0.00 O+0 HETATM 42 C UNK 0 6.329 2.611 -3.219 0.00 0.00 C+0 HETATM 43 C UNK 0 7.729 3.019 -2.736 0.00 0.00 C+0 HETATM 44 C UNK 0 7.969 4.395 -3.154 0.00 0.00 C+0 HETATM 45 N UNK 0 9.204 5.001 -2.827 0.00 0.00 N+0 HETATM 46 O UNK 0 7.105 5.030 -3.791 0.00 0.00 O+0 HETATM 47 N UNK 0 5.326 3.598 -2.973 0.00 0.00 N+0 HETATM 48 C UNK 0 5.106 4.531 -1.975 0.00 0.00 C+0 HETATM 49 O UNK 0 4.447 5.590 -2.338 0.00 0.00 O+0 HETATM 50 C UNK 0 5.501 4.527 -0.544 0.00 0.00 C+0 HETATM 51 C UNK 0 5.361 5.930 0.089 0.00 0.00 C+0 HETATM 52 C UNK 0 3.951 6.359 0.074 0.00 0.00 C+0 HETATM 53 O UNK 0 2.999 5.647 -0.323 0.00 0.00 O+0 HETATM 54 O UNK 0 3.570 7.641 0.522 0.00 0.00 O+0 HETATM 55 N UNK 0 4.605 3.698 0.257 0.00 0.00 N+0 HETATM 56 C UNK 0 4.697 3.220 1.530 0.00 0.00 C+0 HETATM 57 O UNK 0 3.714 3.465 2.340 0.00 0.00 O+0 HETATM 58 C UNK 0 5.775 2.417 2.204 0.00 0.00 C+0 HETATM 59 C UNK 0 7.125 3.049 2.136 0.00 0.00 C+0 HETATM 60 C UNK 0 8.084 2.152 2.871 0.00 0.00 C+0 HETATM 61 C UNK 0 8.841 1.132 2.381 0.00 0.00 C+0 HETATM 62 N UNK 0 9.565 0.594 3.377 0.00 0.00 N+0 HETATM 63 C UNK 0 9.272 1.268 4.500 0.00 0.00 C+0 HETATM 64 N UNK 0 8.363 2.226 4.204 0.00 0.00 N+0 HETATM 65 N UNK 0 5.726 1.052 1.737 0.00 0.00 N+0 HETATM 66 C UNK 0 5.758 -0.159 2.374 0.00 0.00 C+0 HETATM 67 O UNK 0 6.555 -1.071 1.849 0.00 0.00 O+0 HETATM 68 C UNK 0 5.088 -0.708 3.556 0.00 0.00 C+0 HETATM 69 C UNK 0 3.991 0.060 4.178 0.00 0.00 C+0 HETATM 70 C UNK 0 3.475 -0.719 5.361 0.00 0.00 C+0 HETATM 71 C UNK 0 4.158 -0.575 6.547 0.00 0.00 C+0 HETATM 72 C UNK 0 3.755 -1.233 7.704 0.00 0.00 C+0 HETATM 73 C UNK 0 2.632 -2.065 7.683 0.00 0.00 C+0 HETATM 74 C UNK 0 1.988 -2.173 6.476 0.00 0.00 C+0 HETATM 75 C UNK 0 2.377 -1.528 5.327 0.00 0.00 C+0 HETATM 76 N UNK 0 4.726 -2.114 3.440 0.00 0.00 N+0 HETATM 77 C UNK 0 4.228 -2.860 2.402 0.00 0.00 C+0 HETATM 78 O UNK 0 4.998 -3.756 1.876 0.00 0.00 O+0 HETATM 79 C UNK 0 2.886 -2.827 1.735 0.00 0.00 C+0 HETATM 80 C UNK 0 2.295 -4.234 2.017 0.00 0.00 C+0 HETATM 81 C UNK 0 2.173 -4.485 3.489 0.00 0.00 C+0 HETATM 82 C UNK 0 0.962 -4.397 1.311 0.00 0.00 C+0 HETATM 83 N UNK 0 2.984 -2.722 0.300 0.00 0.00 N+0 HETATM 84 C UNK 0 3.104 -1.593 -0.519 0.00 0.00 C+0 HETATM 85 O UNK 0 4.175 -1.579 -1.246 0.00 0.00 O+0 HETATM 86 C UNK 0 2.246 -0.423 -0.712 0.00 0.00 C+0 HETATM 87 C UNK 0 1.580 0.056 0.594 0.00 0.00 C+0 HETATM 88 C UNK 0 0.811 1.341 0.313 0.00 0.00 C+0 HETATM 89 C UNK 0 0.111 1.776 1.583 0.00 0.00 C+0 HETATM 90 N UNK 0 -0.653 2.976 1.395 0.00 0.00 N+0 HETATM 91 N UNK 0 2.958 0.718 -1.220 0.00 0.00 N+0 HETATM 92 C UNK 0 3.039 1.323 -2.452 0.00 0.00 C+0 HETATM 93 O UNK 0 2.468 2.476 -2.578 0.00 0.00 O+0 HETATM 94 C UNK 0 -2.805 -1.351 -0.312 0.00 0.00 C+0 HETATM 95 C UNK 0 -4.205 -1.788 -0.607 0.00 0.00 C+0 HETATM 96 C UNK 0 -1.974 -2.579 0.020 0.00 0.00 C+0 HETATM 97 C UNK 0 -2.755 -3.336 1.105 0.00 0.00 C+0 HETATM 98 C UNK 0 -7.803 -1.871 1.569 0.00 0.00 C+0 HETATM 99 S UNK 0 -7.648 -3.490 0.952 0.00 0.00 S+0 HETATM 100 H UNK 0 -5.806 -7.619 -4.226 0.00 0.00 H+0 HETATM 101 H UNK 0 -6.731 -8.053 -2.762 0.00 0.00 H+0 HETATM 102 H UNK 0 -5.090 -7.357 -2.635 0.00 0.00 H+0 HETATM 103 H UNK 0 -5.749 -5.229 -3.574 0.00 0.00 H+0 HETATM 104 H UNK 0 -7.429 -5.850 -3.958 0.00 0.00 H+0 HETATM 105 H UNK 0 -6.086 -5.611 -1.216 0.00 0.00 H+0 HETATM 106 H UNK 0 -8.128 -7.185 -1.665 0.00 0.00 H+0 HETATM 107 H UNK 0 -7.960 -6.319 -0.126 0.00 0.00 H+0 HETATM 108 H UNK 0 -9.084 -5.645 -1.360 0.00 0.00 H+0 HETATM 109 H UNK 0 -6.692 0.863 2.199 0.00 0.00 H+0 HETATM 110 H UNK 0 -7.681 2.925 0.230 0.00 0.00 H+0 HETATM 111 H UNK 0 -6.390 4.584 1.598 0.00 0.00 H+0 HETATM 112 H UNK 0 -5.538 3.285 2.432 0.00 0.00 H+0 HETATM 113 H UNK 0 -8.481 4.062 2.872 0.00 0.00 H+0 HETATM 114 H UNK 0 -6.519 4.348 5.036 0.00 0.00 H+0 HETATM 115 H UNK 0 -5.935 5.158 3.549 0.00 0.00 H+0 HETATM 116 H UNK 0 -7.562 5.620 4.184 0.00 0.00 H+0 HETATM 117 H UNK 0 -8.264 1.782 3.657 0.00 0.00 H+0 HETATM 118 H UNK 0 -7.798 2.798 5.072 0.00 0.00 H+0 HETATM 119 H UNK 0 -6.504 2.044 4.155 0.00 0.00 H+0 HETATM 120 H UNK 0 -6.367 3.489 -1.701 0.00 0.00 H+0 HETATM 121 H UNK 0 -3.442 3.214 -1.432 0.00 0.00 H+0 HETATM 122 H UNK 0 -4.593 4.130 -3.578 0.00 0.00 H+0 HETATM 123 H UNK 0 -5.178 2.490 -3.866 0.00 0.00 H+0 HETATM 124 H UNK 0 -2.260 3.490 -3.749 0.00 0.00 H+0 HETATM 125 H UNK 0 -2.647 1.771 -3.922 0.00 0.00 H+0 HETATM 126 H UNK 0 -5.322 2.828 -6.227 0.00 0.00 H+0 HETATM 127 H UNK 0 -2.099 1.597 -1.600 0.00 0.00 H+0 HETATM 128 H UNK 0 -1.175 -0.266 -0.932 0.00 0.00 H+0 HETATM 129 H UNK 0 -0.340 0.201 -3.080 0.00 0.00 H+0 HETATM 130 H UNK 0 0.258 -2.151 -4.500 0.00 0.00 H+0 HETATM 131 H UNK 0 -1.211 -1.495 -5.281 0.00 0.00 H+0 HETATM 132 H UNK 0 -0.286 0.530 -5.806 0.00 0.00 H+0 HETATM 133 H UNK 0 0.798 -0.747 -6.319 0.00 0.00 H+0 HETATM 134 H UNK 0 1.944 1.270 -5.470 0.00 0.00 H+0 HETATM 135 H UNK 0 1.250 1.133 -3.868 0.00 0.00 H+0 HETATM 136 H UNK 0 3.329 -0.585 -5.258 0.00 0.00 H+0 HETATM 137 H UNK 0 2.696 -1.117 -3.680 0.00 0.00 H+0 HETATM 138 H UNK 0 3.807 1.599 -4.471 0.00 0.00 H+0 HETATM 139 H UNK 0 5.269 -0.629 -3.568 0.00 0.00 H+0 HETATM 140 H UNK 0 6.531 2.580 -4.365 0.00 0.00 H+0 HETATM 141 H UNK 0 8.440 2.349 -3.282 0.00 0.00 H+0 HETATM 142 H UNK 0 7.887 2.804 -1.665 0.00 0.00 H+0 HETATM 143 H UNK 0 9.597 4.962 -1.857 0.00 0.00 H+0 HETATM 144 H UNK 0 9.778 5.511 -3.531 0.00 0.00 H+0 HETATM 145 H UNK 0 4.581 3.627 -3.769 0.00 0.00 H+0 HETATM 146 H UNK 0 6.549 4.300 -0.470 0.00 0.00 H+0 HETATM 147 H UNK 0 5.669 5.826 1.152 0.00 0.00 H+0 HETATM 148 H UNK 0 5.977 6.680 -0.448 0.00 0.00 H+0 HETATM 149 H UNK 0 3.205 8.309 -0.150 0.00 0.00 H+0 HETATM 150 H UNK 0 3.714 3.454 -0.295 0.00 0.00 H+0 HETATM 151 H UNK 0 5.548 2.375 3.311 0.00 0.00 H+0 HETATM 152 H UNK 0 7.093 3.993 2.718 0.00 0.00 H+0 HETATM 153 H UNK 0 7.568 3.155 1.145 0.00 0.00 H+0 HETATM 154 H UNK 0 8.849 0.809 1.343 0.00 0.00 H+0 HETATM 155 H UNK 0 9.682 1.087 5.479 0.00 0.00 H+0 HETATM 156 H UNK 0 7.971 2.888 4.920 0.00 0.00 H+0 HETATM 157 H UNK 0 5.652 1.000 0.661 0.00 0.00 H+0 HETATM 158 H UNK 0 5.946 -0.645 4.354 0.00 0.00 H+0 HETATM 159 H UNK 0 4.347 1.016 4.656 0.00 0.00 H+0 HETATM 160 H UNK 0 3.168 0.371 3.501 0.00 0.00 H+0 HETATM 161 H UNK 0 5.046 0.061 6.650 0.00 0.00 H+0 HETATM 162 H UNK 0 4.265 -1.140 8.642 0.00 0.00 H+0 HETATM 163 H UNK 0 2.317 -2.575 8.583 0.00 0.00 H+0 HETATM 164 H UNK 0 1.108 -2.810 6.403 0.00 0.00 H+0 HETATM 165 H UNK 0 1.817 -1.659 4.426 0.00 0.00 H+0 HETATM 166 H UNK 0 4.912 -2.656 4.374 0.00 0.00 H+0 HETATM 167 H UNK 0 2.202 -2.137 2.195 0.00 0.00 H+0 HETATM 168 H UNK 0 2.988 -4.979 1.575 0.00 0.00 H+0 HETATM 169 H UNK 0 2.154 -5.592 3.689 0.00 0.00 H+0 HETATM 170 H UNK 0 3.025 -4.062 4.049 0.00 0.00 H+0 HETATM 171 H UNK 0 1.201 -4.062 3.833 0.00 0.00 H+0 HETATM 172 H UNK 0 0.690 -5.462 1.420 0.00 0.00 H+0 HETATM 173 H UNK 0 0.198 -3.757 1.843 0.00 0.00 H+0 HETATM 174 H UNK 0 1.068 -4.152 0.263 0.00 0.00 H+0 HETATM 175 H UNK 0 2.976 -3.677 -0.202 0.00 0.00 H+0 HETATM 176 H UNK 0 1.347 -0.697 -1.349 0.00 0.00 H+0 HETATM 177 H UNK 0 0.880 -0.711 0.969 0.00 0.00 H+0 HETATM 178 H UNK 0 2.406 0.329 1.261 0.00 0.00 H+0 HETATM 179 H UNK 0 0.260 1.390 -0.596 0.00 0.00 H+0 HETATM 180 H UNK 0 1.618 2.159 0.194 0.00 0.00 H+0 HETATM 181 H UNK 0 0.881 2.016 2.345 0.00 0.00 H+0 HETATM 182 H UNK 0 -0.488 0.947 2.023 0.00 0.00 H+0 HETATM 183 H UNK 0 -0.601 3.399 0.464 0.00 0.00 H+0 HETATM 184 H UNK 0 -0.585 3.614 2.203 0.00 0.00 H+0 HETATM 185 H UNK 0 3.525 1.188 -0.409 0.00 0.00 H+0 HETATM 186 H UNK 0 -2.838 -0.787 0.678 0.00 0.00 H+0 HETATM 187 H UNK 0 -4.410 -2.856 -0.263 0.00 0.00 H+0 HETATM 188 H UNK 0 -4.904 -1.199 0.032 0.00 0.00 H+0 HETATM 189 H UNK 0 -4.417 -1.819 -1.668 0.00 0.00 H+0 HETATM 190 H UNK 0 -0.986 -2.306 0.358 0.00 0.00 H+0 HETATM 191 H UNK 0 -2.015 -3.225 -0.885 0.00 0.00 H+0 HETATM 192 H UNK 0 -3.265 -4.240 0.673 0.00 0.00 H+0 HETATM 193 H UNK 0 -3.562 -2.674 1.498 0.00 0.00 H+0 HETATM 194 H UNK 0 -2.118 -3.725 1.901 0.00 0.00 H+0 HETATM 195 H UNK 0 -7.971 -1.520 2.603 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 7 CONECT 6 5 CONECT 7 5 8 99 CONECT 8 7 9 CONECT 9 8 10 98 CONECT 10 9 11 12 CONECT 11 10 CONECT 12 10 13 109 CONECT 13 12 14 18 110 CONECT 14 13 15 111 112 CONECT 15 14 16 17 113 CONECT 16 15 114 115 116 CONECT 17 15 117 118 119 CONECT 18 13 19 20 CONECT 19 18 CONECT 20 18 21 120 CONECT 21 20 22 27 121 CONECT 22 21 23 122 123 CONECT 23 22 24 124 125 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 126 CONECT 27 21 28 29 CONECT 28 27 CONECT 29 27 30 127 CONECT 30 29 31 94 128 CONECT 31 30 32 33 CONECT 32 31 CONECT 33 31 34 129 CONECT 34 33 35 130 131 CONECT 35 34 36 132 133 CONECT 36 35 37 134 135 CONECT 37 36 38 136 137 CONECT 38 37 39 92 138 CONECT 39 38 40 139 CONECT 40 39 41 42 CONECT 41 40 CONECT 42 40 43 47 140 CONECT 43 42 44 141 142 CONECT 44 43 45 46 CONECT 45 44 143 144 CONECT 46 44 CONECT 47 42 48 145 CONECT 48 47 49 50 CONECT 49 48 CONECT 50 48 51 55 146 CONECT 51 50 52 147 148 CONECT 52 51 53 54 CONECT 53 52 CONECT 54 52 149 CONECT 55 50 56 150 CONECT 56 55 57 58 CONECT 57 56 CONECT 58 56 59 65 151 CONECT 59 58 60 152 153 CONECT 60 59 61 64 CONECT 61 60 62 154 CONECT 62 61 63 CONECT 63 62 64 155 CONECT 64 63 60 156 CONECT 65 58 66 157 CONECT 66 65 67 68 CONECT 67 66 CONECT 68 66 69 76 158 CONECT 69 68 70 159 160 CONECT 70 69 71 75 CONECT 71 70 72 161 CONECT 72 71 73 162 CONECT 73 72 74 163 CONECT 74 73 75 164 CONECT 75 74 70 165 CONECT 76 68 77 166 CONECT 77 76 78 79 CONECT 78 77 CONECT 79 77 80 83 167 CONECT 80 79 81 82 168 CONECT 81 80 169 170 171 CONECT 82 80 172 173 174 CONECT 83 79 84 175 CONECT 84 83 85 86 CONECT 85 84 CONECT 86 84 87 91 176 CONECT 87 86 88 177 178 CONECT 88 87 89 179 180 CONECT 89 88 90 181 182 CONECT 90 89 183 184 CONECT 91 86 92 185 CONECT 92 91 93 38 CONECT 93 92 CONECT 94 30 95 96 186 CONECT 95 94 187 188 189 CONECT 96 94 97 190 191 CONECT 97 96 192 193 194 CONECT 98 9 99 195 CONECT 99 98 7 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 12 CONECT 110 13 CONECT 111 14 CONECT 112 14 CONECT 113 15 CONECT 114 16 CONECT 115 16 CONECT 116 16 CONECT 117 17 CONECT 118 17 CONECT 119 17 CONECT 120 20 CONECT 121 21 CONECT 122 22 CONECT 123 22 CONECT 124 23 CONECT 125 23 CONECT 126 26 CONECT 127 29 CONECT 128 30 CONECT 129 33 CONECT 130 34 CONECT 131 34 CONECT 132 35 CONECT 133 35 CONECT 134 36 CONECT 135 36 CONECT 136 37 CONECT 137 37 CONECT 138 38 CONECT 139 39 CONECT 140 42 CONECT 141 43 CONECT 142 43 CONECT 143 45 CONECT 144 45 CONECT 145 47 CONECT 146 50 CONECT 147 51 CONECT 148 51 CONECT 149 54 CONECT 150 55 CONECT 151 58 CONECT 152 59 CONECT 153 59 CONECT 154 61 CONECT 155 63 CONECT 156 64 CONECT 157 65 CONECT 158 68 CONECT 159 69 CONECT 160 69 CONECT 161 71 CONECT 162 72 CONECT 163 73 CONECT 164 74 CONECT 165 75 CONECT 166 76 CONECT 167 79 CONECT 168 80 CONECT 169 81 CONECT 170 81 CONECT 171 81 CONECT 172 82 CONECT 173 82 CONECT 174 82 CONECT 175 83 CONECT 176 86 CONECT 177 87 CONECT 178 87 CONECT 179 88 CONECT 180 88 CONECT 181 89 CONECT 182 89 CONECT 183 90 CONECT 184 90 CONECT 185 91 CONECT 186 94 CONECT 187 95 CONECT 188 95 CONECT 189 95 CONECT 190 96 CONECT 191 96 CONECT 192 97 CONECT 193 97 CONECT 194 97 CONECT 195 98 MASTER 0 0 0 0 0 0 0 0 195 0 396 0 END SMILES for NP0022448 (Bacitracin H2)[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])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])[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 NP0022448 (Bacitracin H2)InChI=1S/C65H96N16O17S/c1-9-35(7)52(81-56(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)36(8)10-2)63(97)69-24-15-14-19-39-54(88)71-40(20-16-23-66)55(89)80-51(34(5)6)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,80,89)(H,81,90)(H,83,84)(H,85,86)/t35-,36-,39-,40+,41+,42-,43+,44-,45-,46+,51-,52-/m0/s1 3D Structure for NP0022448 (Bacitracin H2) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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-20-(carbamoylmethyl)-17-(carboxymethyl)-14-[(1H-imidazol-5-yl)methyl]-3,6,9,12,15,18,21-heptaoxo-8-(propan-2-yl)-1,4,7,10,13,16,19-heptaazacyclohenicosan-2-yl]butyl}carbamoyl)-2-methylbutyl]carbamoyl}-4-[(2S)-4-methyl-2-({2-[(2S)-2-methylbutanoyl]-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-20-(carbamoylmethyl)-17-(carboxymethyl)-14-(3H-imidazol-4-ylmethyl)-8-isopropyl-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-[(2S)-2-methylbutanoyl]-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@@H](C)CC)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(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C65H96N16O17S/c1-9-35(7)52(81-56(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)36(8)10-2)63(97)69-24-15-14-19-39-54(88)71-40(20-16-23-66)55(89)80-51(34(5)6)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,80,89)(H,81,90)(H,83,84)(H,85,86)/t35-,36-,39-,40+,41+,42-,43+,44-,45-,46+,51-,52-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | YGTICOPETLIWNI-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 | NPA014933 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 8164677 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 9989095 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
