Showing NP-Card for Bacitracin I3 (NP0022452)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 07:37:53 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:39:05 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0022452 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Bacitracin I3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Bacitracin I3 is found in Bacillus. It was first documented in 1995 (PMID: 7730158). Based on a literature review very few articles have been published on (4R)-4-{[(1S)-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-methylpropyl]-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 NP0022452 (Bacitracin I3)Mrv1652307042108083D 192195 0 0 0 0 999 V2000 10.0295 -0.4368 3.8568 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9848 0.4506 3.2008 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8296 0.7205 4.1257 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1575 -0.5774 4.5088 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8045 1.6520 3.6851 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2389 2.4149 4.4757 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3546 1.7269 2.2657 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2654 2.2892 1.8051 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0329 2.4015 0.5351 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6847 2.9121 -0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9188 3.7328 -0.9522 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5162 2.4744 0.4941 N 0 0 1 0 0 0 0 0 0 0 0 0 1.2904 2.0235 1.0303 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3740 3.2692 1.0597 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7099 4.4046 1.8672 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3754 5.5020 1.6972 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9740 5.1262 1.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6453 0.9061 0.4066 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3257 0.6564 -0.6877 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3460 -0.0348 0.4074 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6706 -1.0699 -0.5535 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1115 -0.7872 -1.1075 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6216 -1.7787 -2.0408 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0281 -1.3420 -2.4014 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2897 -0.6325 -3.3750 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0321 -1.7919 -1.5535 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8710 -2.4357 -0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1722 -2.7063 1.0847 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7229 -3.5724 -0.9794 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9320 -4.9423 -0.3799 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0860 -5.0515 0.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9092 -3.9880 0.5372 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2903 -5.5427 1.9257 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2733 -5.3633 2.9637 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9659 -3.9411 3.4717 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8450 -3.3282 4.4702 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2379 -1.9783 4.7970 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0209 -1.0204 3.6401 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2334 -0.5916 2.9831 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0973 -0.9548 2.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3457 -0.6699 2.3040 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1500 -1.6164 0.6550 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8508 -2.9328 1.0719 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1501 -3.9097 0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6996 -5.2414 0.2332 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8235 -3.6715 -0.9241 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9913 -0.8860 -0.2875 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1256 -0.7187 -1.6367 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4098 -0.7448 -1.9978 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2894 -0.5142 -2.8306 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4890 -1.7146 -3.2331 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3529 -2.8674 -3.6265 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6171 -2.6235 -3.7410 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9470 -4.1483 -3.8784 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7382 0.7852 -3.0510 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7583 1.4221 -3.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0181 2.4530 -4.4727 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2498 1.1879 -3.8562 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1614 0.6932 -5.3091 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1853 0.3255 -5.7577 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1854 1.0466 -6.3249 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2701 0.2850 -6.6206 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9173 -0.9481 -6.2173 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6887 -0.9464 -5.7037 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5311 2.4045 -3.7609 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1596 3.1988 -2.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3966 4.2835 -2.5713 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3267 3.3646 -1.9979 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0020 4.6693 -2.5144 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3959 4.5448 -3.9379 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5957 4.9522 -4.9727 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9981 4.8086 -6.2898 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2249 4.2422 -6.5936 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0228 3.8327 -5.5638 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6256 3.9786 -4.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3055 2.3535 -1.8444 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2138 1.9782 -0.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4115 1.8110 -1.3978 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3133 1.6876 0.5301 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4657 2.5249 1.0637 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1268 3.9728 0.8326 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8119 2.2353 2.5011 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1159 1.7623 1.2987 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6897 1.7518 2.5837 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5039 2.8794 3.2040 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3290 0.6336 3.5803 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9858 -0.6200 3.2807 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6629 -1.7033 4.2599 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3454 -3.0135 3.9342 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9981 -4.0259 4.8981 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.9578 0.7380 3.9312 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1840 0.0856 4.2134 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7993 0.4917 5.3127 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7713 -5.9916 -1.3765 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6746 -5.9744 -2.5638 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8002 -7.3880 -0.7784 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9859 1.9094 -0.2895 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1466 1.3042 0.8251 S 0 0 0 0 0 0 0 0 0 0 0 0 10.5457 -1.0148 3.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8299 0.2202 4.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6278 -1.1750 4.5658 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4764 1.4019 2.9486 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6723 -0.0628 2.2651 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2352 1.1456 5.1147 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3538 -0.8390 5.5806 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0212 -0.4523 4.5048 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4537 -1.4573 3.8965 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8206 3.1069 -0.4589 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4878 1.9407 2.1432 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5515 2.8535 1.3933 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2721 3.5355 -0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6606 4.2474 2.9825 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1053 5.9745 0.7479 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3530 5.0074 1.5419 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3140 6.2132 2.5155 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1159 5.2614 0.4244 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8482 4.6617 2.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9482 6.1873 1.9201 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0219 -0.0539 1.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0594 -1.0806 -1.4337 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9260 0.1323 -1.7191 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6971 -0.5316 -0.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 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0 0 0 0 0 0 0 0 0 0 4.7248 -0.3657 0.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0579 -0.5556 -3.7292 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7527 -1.5726 -3.9951 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9548 -2.0377 -2.3113 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6199 -4.9241 -3.8712 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3535 1.4759 -2.4791 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0056 0.3692 -3.2553 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8939 -0.0867 -5.5597 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5195 1.5768 -5.9573 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1605 2.1119 -6.5418 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5511 -1.8124 -6.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2135 -1.8046 -5.3184 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6051 2.8439 -4.7589 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0406 3.6520 -0.9536 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9270 4.7774 -1.9233 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3216 5.4981 -2.3222 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6517 5.3898 -4.7196 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3308 5.1297 -7.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5201 4.1357 -7.6314 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9794 3.3971 -5.7945 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2759 3.6593 -3.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3047 1.7668 -2.7606 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6864 0.6304 0.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3512 2.2617 0.4409 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9872 4.4919 1.8188 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1158 4.0722 0.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8555 4.5213 0.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8091 1.1435 2.6824 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2146 2.7838 3.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8647 2.5712 2.6269 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3165 1.8651 0.5617 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8703 0.9800 4.5306 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1102 -0.4757 3.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9110 -1.0066 2.2626 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5842 -1.9131 4.2044 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9883 -1.4734 5.3061 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9921 -3.3773 2.9469 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4696 -2.8811 3.8896 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4260 -3.8910 5.8144 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1361 -4.9963 4.5216 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7806 1.8468 3.9954 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2653 -5.9075 -1.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6740 -5.6384 -2.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3400 -5.3177 -3.3792 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8065 -6.9842 -3.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0428 -7.4043 0.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7828 -7.6084 -0.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5484 -8.1562 -1.5417 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0340 1.8875 -1.3939 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 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 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 27 28 2 0 0 0 0 27 29 1 0 0 0 0 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 62 63 2 0 0 0 0 63 64 1 0 0 0 0 58 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 2 0 0 0 0 66 68 1 0 0 0 0 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 9 97 2 0 0 0 0 97 98 1 0 0 0 0 98 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 1 99 1 0 0 0 0 1100 1 0 0 0 0 1101 1 0 0 0 0 2102 1 0 0 0 0 2103 1 0 0 0 0 3104 1 1 0 0 0 4105 1 0 0 0 0 4106 1 0 0 0 0 4107 1 0 0 0 0 12108 1 0 0 0 0 13109 1 1 0 0 0 14110 1 0 0 0 0 14111 1 0 0 0 0 15112 1 1 0 0 0 16113 1 0 0 0 0 16114 1 0 0 0 0 16115 1 0 0 0 0 17116 1 0 0 0 0 17117 1 0 0 0 0 17118 1 0 0 0 0 20119 1 0 0 0 0 21120 1 6 0 0 0 22121 1 0 0 0 0 22122 1 0 0 0 0 23123 1 0 0 0 0 23124 1 0 0 0 0 26125 1 0 0 0 0 29126 1 0 0 0 0 30127 1 1 0 0 0 33128 1 0 0 0 0 34129 1 0 0 0 0 34130 1 0 0 0 0 35131 1 0 0 0 0 35132 1 0 0 0 0 36133 1 0 0 0 0 36134 1 0 0 0 0 37135 1 0 0 0 0 37136 1 0 0 0 0 38137 1 6 0 0 0 39138 1 0 0 0 0 42139 1 6 0 0 0 43140 1 0 0 0 0 43141 1 0 0 0 0 45142 1 0 0 0 0 45143 1 0 0 0 0 47144 1 0 0 0 0 50145 1 6 0 0 0 51146 1 0 0 0 0 51147 1 0 0 0 0 54148 1 0 0 0 0 55149 1 0 0 0 0 58150 1 1 0 0 0 59151 1 0 0 0 0 59152 1 0 0 0 0 61153 1 0 0 0 0 63154 1 0 0 0 0 64155 1 0 0 0 0 65156 1 0 0 0 0 68157 1 1 0 0 0 69158 1 0 0 0 0 69159 1 0 0 0 0 71160 1 0 0 0 0 72161 1 0 0 0 0 73162 1 0 0 0 0 74163 1 0 0 0 0 75164 1 0 0 0 0 76165 1 0 0 0 0 79166 1 6 0 0 0 80167 1 6 0 0 0 81168 1 0 0 0 0 81169 1 0 0 0 0 81170 1 0 0 0 0 82171 1 0 0 0 0 82172 1 0 0 0 0 82173 1 0 0 0 0 83174 1 0 0 0 0 86175 1 1 0 0 0 87176 1 0 0 0 0 87177 1 0 0 0 0 88178 1 0 0 0 0 88179 1 0 0 0 0 89180 1 0 0 0 0 89181 1 0 0 0 0 90182 1 0 0 0 0 90183 1 0 0 0 0 91184 1 0 0 0 0 94185 1 6 0 0 0 95186 1 0 0 0 0 95187 1 0 0 0 0 95188 1 0 0 0 0 96189 1 0 0 0 0 96190 1 0 0 0 0 96191 1 0 0 0 0 97192 1 0 0 0 0 M END 3D MOL for NP0022452 (Bacitracin I3)RDKit 3D 192195 0 0 0 0 0 0 0 0999 V2000 10.0295 -0.4368 3.8568 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9848 0.4506 3.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8296 0.7205 4.1257 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1575 -0.5774 4.5088 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8045 1.6520 3.6851 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2389 2.4149 4.4757 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3546 1.7269 2.2657 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2654 2.2892 1.8051 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0329 2.4015 0.5351 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6847 2.9121 -0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9188 3.7328 -0.9522 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5162 2.4744 0.4941 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2904 2.0235 1.0303 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3740 3.2692 1.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7099 4.4046 1.8672 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3754 5.5020 1.6972 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9740 5.1262 1.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6453 0.9061 0.4066 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3257 0.6564 -0.6877 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3460 -0.0348 0.4074 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6706 -1.0699 -0.5535 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1115 -0.7872 -1.1075 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6216 -1.7787 -2.0408 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0281 -1.3420 -2.4014 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2897 -0.6325 -3.3750 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0321 -1.7919 -1.5535 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8710 -2.4357 -0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1722 -2.7063 1.0847 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7229 -3.5724 -0.9794 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9320 -4.9423 -0.3799 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0860 -5.0515 0.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9092 -3.9880 0.5372 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2903 -5.5427 1.9257 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2733 -5.3633 2.9637 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9659 -3.9411 3.4717 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8450 -3.3282 4.4702 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2379 -1.9783 4.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0209 -1.0204 3.6401 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2334 -0.5916 2.9831 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0973 -0.9548 2.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3457 -0.6699 2.3040 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1500 -1.6164 0.6550 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8508 -2.9328 1.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1501 -3.9097 0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6996 -5.2414 0.2332 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8235 -3.6715 -0.9241 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9913 -0.8860 -0.2875 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1256 -0.7187 -1.6367 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4098 -0.7448 -1.9978 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2894 -0.5142 -2.8306 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4890 -1.7146 -3.2331 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3529 -2.8674 -3.6265 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6171 -2.6235 -3.7410 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9470 -4.1483 -3.8784 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7382 0.7852 -3.0510 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7583 1.4221 -3.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0181 2.4530 -4.4727 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2498 1.1879 -3.8562 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1614 0.6932 -5.3091 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1853 0.3255 -5.7577 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1854 1.0466 -6.3249 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2701 0.2850 -6.6206 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9173 -0.9481 -6.2173 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6887 -0.9464 -5.7037 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5311 2.4045 -3.7609 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1596 3.1988 -2.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3966 4.2835 -2.5713 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3267 3.3646 -1.9979 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0020 4.6693 -2.5144 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3959 4.5448 -3.9379 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5957 4.9522 -4.9727 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9981 4.8086 -6.2898 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2249 4.2422 -6.5936 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0228 3.8327 -5.5638 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6256 3.9786 -4.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3055 2.3535 -1.8444 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2138 1.9782 -0.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4115 1.8110 -1.3978 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3133 1.6876 0.5301 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4657 2.5249 1.0637 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1268 3.9728 0.8326 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8119 2.2353 2.5011 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1159 1.7623 1.2987 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6897 1.7518 2.5837 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5039 2.8794 3.2040 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3290 0.6336 3.5803 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9858 -0.6200 3.2807 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6629 -1.7033 4.2599 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3454 -3.0135 3.9342 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9981 -4.0259 4.8981 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9578 0.7380 3.9312 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1840 0.0856 4.2134 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7993 0.4917 5.3127 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7713 -5.9916 -1.3765 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6746 -5.9744 -2.5638 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8002 -7.3880 -0.7784 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9859 1.9094 -0.2895 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1466 1.3042 0.8251 S 0 0 0 0 0 0 0 0 0 0 0 0 10.5457 -1.0148 3.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8299 0.2202 4.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6278 -1.1750 4.5658 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4764 1.4019 2.9486 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6723 -0.0628 2.2651 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2352 1.1456 5.1147 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3538 -0.8390 5.5806 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0212 -0.4523 4.5048 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4537 -1.4573 3.8965 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8206 3.1069 -0.4589 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4878 1.9407 2.1432 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5515 2.8535 1.3933 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2721 3.5355 -0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6606 4.2474 2.9825 H 0 0 0 0 0 0 0 0 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12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 17 1 0 13 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 21 27 1 0 27 28 2 0 27 29 1 0 29 30 1 0 30 31 1 0 31 32 2 0 31 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 2 0 40 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 44 46 2 0 42 47 1 0 47 48 1 0 48 49 2 0 48 50 1 0 50 51 1 0 51 52 1 0 52 53 2 0 52 54 1 0 50 55 1 0 55 56 1 0 56 57 2 0 56 58 1 0 58 59 1 0 59 60 1 0 60 61 2 0 61 62 1 0 62 63 2 0 63 64 1 0 58 65 1 0 65 66 1 0 66 67 2 0 66 68 1 0 68 69 1 0 69 70 1 0 70 71 2 0 71 72 1 0 72 73 2 0 73 74 1 0 74 75 2 0 68 76 1 0 76 77 1 0 77 78 2 0 77 79 1 0 79 80 1 0 80 81 1 0 80 82 1 0 79 83 1 0 83 84 1 0 84 85 2 0 84 86 1 0 86 87 1 0 87 88 1 0 88 89 1 0 89 90 1 0 86 91 1 0 91 92 1 0 92 93 2 0 30 94 1 0 94 95 1 0 94 96 1 0 9 97 2 0 97 98 1 0 98 7 1 0 92 38 1 0 64 60 1 0 75 70 1 0 1 99 1 0 1100 1 0 1101 1 0 2102 1 0 2103 1 0 3104 1 1 4105 1 0 4106 1 0 4107 1 0 12108 1 0 13109 1 1 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0 0 0 0 0 0 0 7.8296 0.7205 4.1257 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1575 -0.5774 4.5088 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8045 1.6520 3.6851 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2389 2.4149 4.4757 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3546 1.7269 2.2657 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2654 2.2892 1.8051 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0329 2.4015 0.5351 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6847 2.9121 -0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9188 3.7328 -0.9522 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5162 2.4744 0.4941 N 0 0 1 0 0 0 0 0 0 0 0 0 1.2904 2.0235 1.0303 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3740 3.2692 1.0597 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7099 4.4046 1.8672 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3754 5.5020 1.6972 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9740 5.1262 1.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6453 0.9061 0.4066 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3257 0.6564 -0.6877 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3460 -0.0348 0.4074 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6706 -1.0699 -0.5535 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1115 -0.7872 -1.1075 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6216 -1.7787 -2.0408 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0281 -1.3420 -2.4014 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2897 -0.6325 -3.3750 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0321 -1.7919 -1.5535 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8710 -2.4357 -0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1722 -2.7063 1.0847 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7229 -3.5724 -0.9794 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9320 -4.9423 -0.3799 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0860 -5.0515 0.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9092 -3.9880 0.5372 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2903 -5.5427 1.9257 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2733 -5.3633 2.9637 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9659 -3.9411 3.4717 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8450 -3.3282 4.4702 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2379 -1.9783 4.7970 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0209 -1.0204 3.6401 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2334 -0.5916 2.9831 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0973 -0.9548 2.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3457 -0.6699 2.3040 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1500 -1.6164 0.6550 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8508 -2.9328 1.0719 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1501 -3.9097 0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6996 -5.2414 0.2332 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8235 -3.6715 -0.9241 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9913 -0.8860 -0.2875 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1256 -0.7187 -1.6367 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4098 -0.7448 -1.9978 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2894 -0.5142 -2.8306 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4890 -1.7146 -3.2331 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3529 -2.8674 -3.6265 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6171 -2.6235 -3.7410 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9470 -4.1483 -3.8784 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7382 0.7852 -3.0510 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7583 1.4221 -3.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0181 2.4530 -4.4727 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2498 1.1879 -3.8562 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1614 0.6932 -5.3091 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1853 0.3255 -5.7577 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1854 1.0466 -6.3249 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2701 0.2850 -6.6206 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9173 -0.9481 -6.2173 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6887 -0.9464 -5.7037 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5311 2.4045 -3.7609 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1596 3.1988 -2.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3966 4.2835 -2.5713 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3267 3.3646 -1.9979 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0020 4.6693 -2.5144 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3959 4.5448 -3.9379 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5957 4.9522 -4.9727 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9981 4.8086 -6.2898 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2249 4.2422 -6.5936 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0228 3.8327 -5.5638 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6256 3.9786 -4.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3055 2.3535 -1.8444 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2138 1.9782 -0.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4115 1.8110 -1.3978 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3133 1.6876 0.5301 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4657 2.5249 1.0637 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1268 3.9728 0.8326 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8119 2.2353 2.5011 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1159 1.7623 1.2987 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6897 1.7518 2.5837 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5039 2.8794 3.2040 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3290 0.6336 3.5803 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9858 -0.6200 3.2807 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6629 -1.7033 4.2599 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3454 -3.0135 3.9342 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9981 -4.0259 4.8981 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.9578 0.7380 3.9312 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1840 0.0856 4.2134 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7993 0.4917 5.3127 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7713 -5.9916 -1.3765 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6746 -5.9744 -2.5638 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8002 -7.3880 -0.7784 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9859 1.9094 -0.2895 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1466 1.3042 0.8251 S 0 0 0 0 0 0 0 0 0 0 0 0 10.5457 -1.0148 3.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8299 0.2202 4.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6278 -1.1750 4.5658 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4764 1.4019 2.9486 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6723 -0.0628 2.2651 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2352 1.1456 5.1147 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3538 -0.8390 5.5806 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0212 -0.4523 4.5048 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4537 -1.4573 3.8965 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8206 3.1069 -0.4589 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4878 1.9407 2.1432 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5515 2.8535 1.3933 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2721 3.5355 -0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6606 4.2474 2.9825 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1053 5.9745 0.7479 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3530 5.0074 1.5419 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3140 6.2132 2.5155 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1159 5.2614 0.4244 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8482 4.6617 2.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9482 6.1873 1.9201 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0219 -0.0539 1.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0594 -1.0806 -1.4337 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9260 0.1323 -1.7191 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6971 -0.5316 -0.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7444 -2.8165 -1.7376 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0928 -1.7808 -2.9986 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7834 -1.1155 -1.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5050 -3.5710 -1.9564 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9749 -4.8696 -0.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3691 -6.4316 2.2307 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3109 -5.4703 2.6743 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0371 -6.0414 3.8149 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0886 -3.9450 3.9012 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0309 -3.3133 2.5788 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8851 -3.1954 4.2597 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7633 -3.9216 5.4082 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3735 -2.0331 5.4429 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0448 -1.4647 5.4234 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3501 -1.5511 2.9483 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5242 0.3660 3.4784 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2163 -1.8628 0.2357 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2832 -3.3177 1.9336 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8105 -2.5339 1.5617 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0670 -5.9007 0.9535 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9334 -5.5547 -0.4625 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7248 -0.3657 0.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0579 -0.5556 -3.7292 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7527 -1.5726 -3.9951 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9548 -2.0377 -2.3113 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6199 -4.9241 -3.8712 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3535 1.4759 -2.4791 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0056 0.3692 -3.2553 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8939 -0.0867 -5.5597 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5195 1.5768 -5.9573 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1605 2.1119 -6.5418 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5511 -1.8124 -6.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2135 -1.8046 -5.3184 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6051 2.8439 -4.7589 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0406 3.6520 -0.9536 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9270 4.7774 -1.9233 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3216 5.4981 -2.3222 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6517 5.3898 -4.7196 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3308 5.1297 -7.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5201 4.1357 -7.6314 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9794 3.3971 -5.7945 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2759 3.6593 -3.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3047 1.7668 -2.7606 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6864 0.6304 0.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3512 2.2617 0.4409 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9872 4.4919 1.8188 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1158 4.0722 0.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8555 4.5213 0.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8091 1.1435 2.6824 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2146 2.7838 3.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8647 2.5712 2.6269 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3165 1.8651 0.5617 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8703 0.9800 4.5306 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1102 -0.4757 3.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9110 -1.0066 2.2626 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5842 -1.9131 4.2044 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9883 -1.4734 5.3061 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9921 -3.3773 2.9469 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4696 -2.8811 3.8896 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4260 -3.8910 5.8144 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1361 -4.9963 4.5216 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7806 1.8468 3.9954 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2653 -5.9075 -1.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6740 -5.6384 -2.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3400 -5.3177 -3.3792 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8065 -6.9842 -3.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0428 -7.4043 0.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7828 -7.6084 -0.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5484 -8.1562 -1.5417 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0340 1.8875 -1.3939 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 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 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 27 28 2 0 0 0 0 27 29 1 0 0 0 0 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 62 63 2 0 0 0 0 63 64 1 0 0 0 0 58 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 2 0 0 0 0 66 68 1 0 0 0 0 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 9 97 2 0 0 0 0 97 98 1 0 0 0 0 98 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 1 99 1 0 0 0 0 1100 1 0 0 0 0 1101 1 0 0 0 0 2102 1 0 0 0 0 2103 1 0 0 0 0 3104 1 1 0 0 0 4105 1 0 0 0 0 4106 1 0 0 0 0 4107 1 0 0 0 0 12108 1 0 0 0 0 13109 1 1 0 0 0 14110 1 0 0 0 0 14111 1 0 0 0 0 15112 1 1 0 0 0 16113 1 0 0 0 0 16114 1 0 0 0 0 16115 1 0 0 0 0 17116 1 0 0 0 0 17117 1 0 0 0 0 17118 1 0 0 0 0 20119 1 0 0 0 0 21120 1 6 0 0 0 22121 1 0 0 0 0 22122 1 0 0 0 0 23123 1 0 0 0 0 23124 1 0 0 0 0 26125 1 0 0 0 0 29126 1 0 0 0 0 30127 1 1 0 0 0 33128 1 0 0 0 0 34129 1 0 0 0 0 34130 1 0 0 0 0 35131 1 0 0 0 0 35132 1 0 0 0 0 36133 1 0 0 0 0 36134 1 0 0 0 0 37135 1 0 0 0 0 37136 1 0 0 0 0 38137 1 6 0 0 0 39138 1 0 0 0 0 42139 1 6 0 0 0 43140 1 0 0 0 0 43141 1 0 0 0 0 45142 1 0 0 0 0 45143 1 0 0 0 0 47144 1 0 0 0 0 50145 1 6 0 0 0 51146 1 0 0 0 0 51147 1 0 0 0 0 54148 1 0 0 0 0 55149 1 0 0 0 0 58150 1 1 0 0 0 59151 1 0 0 0 0 59152 1 0 0 0 0 61153 1 0 0 0 0 63154 1 0 0 0 0 64155 1 0 0 0 0 65156 1 0 0 0 0 68157 1 1 0 0 0 69158 1 0 0 0 0 69159 1 0 0 0 0 71160 1 0 0 0 0 72161 1 0 0 0 0 73162 1 0 0 0 0 74163 1 0 0 0 0 75164 1 0 0 0 0 76165 1 0 0 0 0 79166 1 6 0 0 0 80167 1 6 0 0 0 81168 1 0 0 0 0 81169 1 0 0 0 0 81170 1 0 0 0 0 82171 1 0 0 0 0 82172 1 0 0 0 0 82173 1 0 0 0 0 83174 1 0 0 0 0 86175 1 1 0 0 0 87176 1 0 0 0 0 87177 1 0 0 0 0 88178 1 0 0 0 0 88179 1 0 0 0 0 89180 1 0 0 0 0 89181 1 0 0 0 0 90182 1 0 0 0 0 90183 1 0 0 0 0 91184 1 0 0 0 0 94185 1 6 0 0 0 95186 1 0 0 0 0 95187 1 0 0 0 0 95188 1 0 0 0 0 96189 1 0 0 0 0 96190 1 0 0 0 0 96191 1 0 0 0 0 97192 1 0 0 0 0 M END > <DATABASE_ID> NP0022452 > <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])[H] > <INCHI_IDENTIFIER> InChI=1S/C64H94N16O17S/c1-9-35(8)52(86)64-78-46(30-98-64)61(95)73-41(24-32(2)3)56(90)72-40(20-21-48(82)83)55(89)79-50(33(4)5)62(96)68-23-14-13-18-38-53(87)70-39(19-15-22-65)54(88)80-51(34(6)7)63(97)77-42(25-36-16-11-10-12-17-36)57(91)74-43(26-37-29-67-31-69-37)58(92)76-45(28-49(84)85)60(94)75-44(27-47(66)81)59(93)71-38/h10-12,16-17,29-35,38-45,50-51H,9,13-15,18-28,65H2,1-8H3,(H2,66,81)(H,67,69)(H,68,96)(H,70,87)(H,71,93)(H,72,90)(H,73,95)(H,74,91)(H,75,94)(H,76,92)(H,77,97)(H,79,89)(H,80,88)(H,82,83)(H,84,85)/t35-,38-,39+,40+,41-,42+,43-,44-,45+,50-,51-/m0/s1 > <INCHI_KEY> DDPOBBZQZVVEQX-VQKFMQNUSA-N > <FORMULA> C64H94N16O17S > <MOLECULAR_WEIGHT> 1391.61 > <EXACT_MASS> 1390.670356805 > <JCHEM_ACCEPTOR_COUNT> 20 > <JCHEM_ATOM_COUNT> 192 > <JCHEM_AVERAGE_POLARIZABILITY> 140.75853893254805 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 16 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (4R)-4-{[(1S)-1-({4-[(2S,5R,8S,11R,14S,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-methylpropyl]carbamoyl}-4-[(2S)-4-methyl-2-({2-[(2S)-2-methylbutanoyl]-1,3-thiazol-4-yl}formamido)pentanamido]butanoic acid > <ALOGPS_LOGP> -0.82 > <JCHEM_LOGP> -6.234132191326173 > <ALOGPS_LOGS> -5.12 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 3.8869819898721674 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.270942809143907 > <JCHEM_PKA_STRONGEST_BASIC> 9.596814586342576 > <JCHEM_POLAR_SURFACE_AREA> 522.4499999999998 > <JCHEM_REFRACTIVITY> 350.15940000000006 > <JCHEM_ROTATABLE_BOND_COUNT> 33 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.05e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (4R)-4-{[(1S)-1-({4-[(2S,5R,8S,11R,14S,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-methylpropyl]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 NP0022452 (Bacitracin I3)RDKit 3D 192195 0 0 0 0 0 0 0 0999 V2000 10.0295 -0.4368 3.8568 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9848 0.4506 3.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8296 0.7205 4.1257 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1575 -0.5774 4.5088 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8045 1.6520 3.6851 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2389 2.4149 4.4757 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3546 1.7269 2.2657 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2654 2.2892 1.8051 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0329 2.4015 0.5351 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6847 2.9121 -0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9188 3.7328 -0.9522 O 0 0 0 0 0 0 0 0 0 0 0 0 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22121 1 0 22122 1 0 23123 1 0 23124 1 0 26125 1 0 29126 1 0 30127 1 1 33128 1 0 34129 1 0 34130 1 0 35131 1 0 35132 1 0 36133 1 0 36134 1 0 37135 1 0 37136 1 0 38137 1 6 39138 1 0 42139 1 6 43140 1 0 43141 1 0 45142 1 0 45143 1 0 47144 1 0 50145 1 6 51146 1 0 51147 1 0 54148 1 0 55149 1 0 58150 1 1 59151 1 0 59152 1 0 61153 1 0 63154 1 0 64155 1 0 65156 1 0 68157 1 1 69158 1 0 69159 1 0 71160 1 0 72161 1 0 73162 1 0 74163 1 0 75164 1 0 76165 1 0 79166 1 6 80167 1 6 81168 1 0 81169 1 0 81170 1 0 82171 1 0 82172 1 0 82173 1 0 83174 1 0 86175 1 1 87176 1 0 87177 1 0 88178 1 0 88179 1 0 89180 1 0 89181 1 0 90182 1 0 90183 1 0 91184 1 0 94185 1 6 95186 1 0 95187 1 0 95188 1 0 96189 1 0 96190 1 0 96191 1 0 97192 1 0 M END PDB for NP0022452 (Bacitracin I3)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 10.030 -0.437 3.857 0.00 0.00 C+0 HETATM 2 C UNK 0 8.985 0.451 3.201 0.00 0.00 C+0 HETATM 3 C UNK 0 7.830 0.721 4.126 0.00 0.00 C+0 HETATM 4 C UNK 0 7.157 -0.577 4.509 0.00 0.00 C+0 HETATM 5 C UNK 0 6.805 1.652 3.685 0.00 0.00 C+0 HETATM 6 O UNK 0 6.239 2.415 4.476 0.00 0.00 O+0 HETATM 7 C UNK 0 6.355 1.727 2.266 0.00 0.00 C+0 HETATM 8 N UNK 0 5.265 2.289 1.805 0.00 0.00 N+0 HETATM 9 C UNK 0 5.033 2.401 0.535 0.00 0.00 C+0 HETATM 10 C UNK 0 3.685 2.912 -0.026 0.00 0.00 C+0 HETATM 11 O UNK 0 3.919 3.733 -0.952 0.00 0.00 O+0 HETATM 12 N UNK 0 2.516 2.474 0.494 0.00 0.00 N+0 HETATM 13 C UNK 0 1.290 2.023 1.030 0.00 0.00 C+0 HETATM 14 C UNK 0 0.374 3.269 1.060 0.00 0.00 C+0 HETATM 15 C UNK 0 0.710 4.405 1.867 0.00 0.00 C+0 HETATM 16 C UNK 0 -0.375 5.502 1.697 0.00 0.00 C+0 HETATM 17 C UNK 0 1.974 5.126 1.492 0.00 0.00 C+0 HETATM 18 C UNK 0 0.645 0.906 0.407 0.00 0.00 C+0 HETATM 19 O UNK 0 1.326 0.656 -0.688 0.00 0.00 O+0 HETATM 20 N UNK 0 -0.346 -0.035 0.407 0.00 0.00 N+0 HETATM 21 C UNK 0 -0.671 -1.070 -0.554 0.00 0.00 C+0 HETATM 22 C UNK 0 -2.111 -0.787 -1.107 0.00 0.00 C+0 HETATM 23 C UNK 0 -2.622 -1.779 -2.041 0.00 0.00 C+0 HETATM 24 C UNK 0 -4.028 -1.342 -2.401 0.00 0.00 C+0 HETATM 25 O UNK 0 -4.290 -0.633 -3.375 0.00 0.00 O+0 HETATM 26 O UNK 0 -5.032 -1.792 -1.554 0.00 0.00 O+0 HETATM 27 C UNK 0 -0.871 -2.436 -0.099 0.00 0.00 C+0 HETATM 28 O UNK 0 -1.172 -2.706 1.085 0.00 0.00 O+0 HETATM 29 N UNK 0 -0.723 -3.572 -0.979 0.00 0.00 N+0 HETATM 30 C UNK 0 -0.932 -4.942 -0.380 0.00 0.00 C+0 HETATM 31 C UNK 0 -0.086 -5.051 0.788 0.00 0.00 C+0 HETATM 32 O UNK 0 0.909 -3.988 0.537 0.00 0.00 O+0 HETATM 33 N UNK 0 0.290 -5.543 1.926 0.00 0.00 N+0 HETATM 34 C UNK 0 1.273 -5.363 2.964 0.00 0.00 C+0 HETATM 35 C UNK 0 0.966 -3.941 3.472 0.00 0.00 C+0 HETATM 36 C UNK 0 1.845 -3.328 4.470 0.00 0.00 C+0 HETATM 37 C UNK 0 1.238 -1.978 4.797 0.00 0.00 C+0 HETATM 38 C UNK 0 1.021 -1.020 3.640 0.00 0.00 C+0 HETATM 39 N UNK 0 2.233 -0.592 2.983 0.00 0.00 N+0 HETATM 40 C UNK 0 3.097 -0.955 2.027 0.00 0.00 C+0 HETATM 41 O UNK 0 4.346 -0.670 2.304 0.00 0.00 O+0 HETATM 42 C UNK 0 3.150 -1.616 0.655 0.00 0.00 C+0 HETATM 43 C UNK 0 3.851 -2.933 1.072 0.00 0.00 C+0 HETATM 44 C UNK 0 4.150 -3.910 0.100 0.00 0.00 C+0 HETATM 45 N UNK 0 3.700 -5.241 0.233 0.00 0.00 N+0 HETATM 46 O UNK 0 4.824 -3.672 -0.924 0.00 0.00 O+0 HETATM 47 N UNK 0 3.991 -0.886 -0.288 0.00 0.00 N+0 HETATM 48 C UNK 0 4.126 -0.719 -1.637 0.00 0.00 C+0 HETATM 49 O UNK 0 5.410 -0.745 -1.998 0.00 0.00 O+0 HETATM 50 C UNK 0 3.289 -0.514 -2.831 0.00 0.00 C+0 HETATM 51 C UNK 0 2.489 -1.715 -3.233 0.00 0.00 C+0 HETATM 52 C UNK 0 3.353 -2.867 -3.627 0.00 0.00 C+0 HETATM 53 O UNK 0 4.617 -2.624 -3.741 0.00 0.00 O+0 HETATM 54 O UNK 0 2.947 -4.148 -3.878 0.00 0.00 O+0 HETATM 55 N UNK 0 2.738 0.785 -3.051 0.00 0.00 N+0 HETATM 56 C UNK 0 1.758 1.422 -3.733 0.00 0.00 C+0 HETATM 57 O UNK 0 2.018 2.453 -4.473 0.00 0.00 O+0 HETATM 58 C UNK 0 0.250 1.188 -3.856 0.00 0.00 C+0 HETATM 59 C UNK 0 0.161 0.693 -5.309 0.00 0.00 C+0 HETATM 60 C UNK 0 -1.185 0.326 -5.758 0.00 0.00 C+0 HETATM 61 C UNK 0 -2.185 1.047 -6.325 0.00 0.00 C+0 HETATM 62 N UNK 0 -3.270 0.285 -6.621 0.00 0.00 N+0 HETATM 63 C UNK 0 -2.917 -0.948 -6.217 0.00 0.00 C+0 HETATM 64 N UNK 0 -1.689 -0.946 -5.704 0.00 0.00 N+0 HETATM 65 N UNK 0 -0.531 2.405 -3.761 0.00 0.00 N+0 HETATM 66 C UNK 0 -1.160 3.199 -2.832 0.00 0.00 C+0 HETATM 67 O UNK 0 -0.397 4.284 -2.571 0.00 0.00 O+0 HETATM 68 C UNK 0 -2.327 3.365 -1.998 0.00 0.00 C+0 HETATM 69 C UNK 0 -3.002 4.669 -2.514 0.00 0.00 C+0 HETATM 70 C UNK 0 -3.396 4.545 -3.938 0.00 0.00 C+0 HETATM 71 C UNK 0 -2.596 4.952 -4.973 0.00 0.00 C+0 HETATM 72 C UNK 0 -2.998 4.809 -6.290 0.00 0.00 C+0 HETATM 73 C UNK 0 -4.225 4.242 -6.594 0.00 0.00 C+0 HETATM 74 C UNK 0 -5.023 3.833 -5.564 0.00 0.00 C+0 HETATM 75 C UNK 0 -4.626 3.979 -4.259 0.00 0.00 C+0 HETATM 76 N UNK 0 -3.305 2.353 -1.844 0.00 0.00 N+0 HETATM 77 C UNK 0 -4.214 1.978 -0.901 0.00 0.00 C+0 HETATM 78 O UNK 0 -5.412 1.811 -1.398 0.00 0.00 O+0 HETATM 79 C UNK 0 -4.313 1.688 0.530 0.00 0.00 C+0 HETATM 80 C UNK 0 -5.466 2.525 1.064 0.00 0.00 C+0 HETATM 81 C UNK 0 -5.127 3.973 0.833 0.00 0.00 C+0 HETATM 82 C UNK 0 -5.812 2.235 2.501 0.00 0.00 C+0 HETATM 83 N UNK 0 -3.116 1.762 1.299 0.00 0.00 N+0 HETATM 84 C UNK 0 -2.690 1.752 2.584 0.00 0.00 C+0 HETATM 85 O UNK 0 -2.504 2.879 3.204 0.00 0.00 O+0 HETATM 86 C UNK 0 -2.329 0.634 3.580 0.00 0.00 C+0 HETATM 87 C UNK 0 -2.986 -0.620 3.281 0.00 0.00 C+0 HETATM 88 C UNK 0 -2.663 -1.703 4.260 0.00 0.00 C+0 HETATM 89 C UNK 0 -3.345 -3.014 3.934 0.00 0.00 C+0 HETATM 90 N UNK 0 -2.998 -4.026 4.898 0.00 0.00 N+0 HETATM 91 N UNK 0 -0.958 0.738 3.931 0.00 0.00 N+0 HETATM 92 C UNK 0 0.184 0.086 4.213 0.00 0.00 C+0 HETATM 93 O UNK 0 0.799 0.492 5.313 0.00 0.00 O+0 HETATM 94 C UNK 0 -0.771 -5.992 -1.377 0.00 0.00 C+0 HETATM 95 C UNK 0 -1.675 -5.974 -2.564 0.00 0.00 C+0 HETATM 96 C UNK 0 -0.800 -7.388 -0.778 0.00 0.00 C+0 HETATM 97 C UNK 0 5.986 1.909 -0.290 0.00 0.00 C+0 HETATM 98 S UNK 0 7.147 1.304 0.825 0.00 0.00 S+0 HETATM 99 H UNK 0 10.546 -1.015 3.067 0.00 0.00 H+0 HETATM 100 H UNK 0 10.830 0.220 4.330 0.00 0.00 H+0 HETATM 101 H UNK 0 9.628 -1.175 4.566 0.00 0.00 H+0 HETATM 102 H UNK 0 9.476 1.402 2.949 0.00 0.00 H+0 HETATM 103 H UNK 0 8.672 -0.063 2.265 0.00 0.00 H+0 HETATM 104 H UNK 0 8.235 1.146 5.115 0.00 0.00 H+0 HETATM 105 H UNK 0 7.354 -0.839 5.581 0.00 0.00 H+0 HETATM 106 H UNK 0 6.021 -0.452 4.505 0.00 0.00 H+0 HETATM 107 H UNK 0 7.454 -1.457 3.897 0.00 0.00 H+0 HETATM 108 H UNK 0 1.821 3.107 -0.459 0.00 0.00 H+0 HETATM 109 H UNK 0 1.488 1.941 2.143 0.00 0.00 H+0 HETATM 110 H UNK 0 -0.552 2.853 1.393 0.00 0.00 H+0 HETATM 111 H UNK 0 0.272 3.535 -0.031 0.00 0.00 H+0 HETATM 112 H UNK 0 0.661 4.247 2.982 0.00 0.00 H+0 HETATM 113 H UNK 0 -0.105 5.974 0.748 0.00 0.00 H+0 HETATM 114 H UNK 0 -1.353 5.007 1.542 0.00 0.00 H+0 HETATM 115 H UNK 0 -0.314 6.213 2.515 0.00 0.00 H+0 HETATM 116 H UNK 0 2.116 5.261 0.424 0.00 0.00 H+0 HETATM 117 H UNK 0 2.848 4.662 2.020 0.00 0.00 H+0 HETATM 118 H UNK 0 1.948 6.187 1.920 0.00 0.00 H+0 HETATM 119 H UNK 0 -1.022 -0.054 1.200 0.00 0.00 H+0 HETATM 120 H UNK 0 -0.059 -1.081 -1.434 0.00 0.00 H+0 HETATM 121 H UNK 0 -1.926 0.132 -1.719 0.00 0.00 H+0 HETATM 122 H UNK 0 -2.697 -0.532 -0.253 0.00 0.00 H+0 HETATM 123 H UNK 0 -2.744 -2.817 -1.738 0.00 0.00 H+0 HETATM 124 H UNK 0 -2.093 -1.781 -2.999 0.00 0.00 H+0 HETATM 125 H UNK 0 -5.783 -1.115 -1.385 0.00 0.00 H+0 HETATM 126 H UNK 0 -0.505 -3.571 -1.956 0.00 0.00 H+0 HETATM 127 H UNK 0 -1.975 -4.870 -0.007 0.00 0.00 H+0 HETATM 128 H UNK 0 -0.369 -6.432 2.231 0.00 0.00 H+0 HETATM 129 H UNK 0 2.311 -5.470 2.674 0.00 0.00 H+0 HETATM 130 H UNK 0 1.037 -6.041 3.815 0.00 0.00 H+0 HETATM 131 H UNK 0 -0.089 -3.945 3.901 0.00 0.00 H+0 HETATM 132 H UNK 0 1.031 -3.313 2.579 0.00 0.00 H+0 HETATM 133 H UNK 0 2.885 -3.195 4.260 0.00 0.00 H+0 HETATM 134 H UNK 0 1.763 -3.922 5.408 0.00 0.00 H+0 HETATM 135 H UNK 0 0.374 -2.033 5.443 0.00 0.00 H+0 HETATM 136 H UNK 0 2.045 -1.465 5.423 0.00 0.00 H+0 HETATM 137 H UNK 0 0.350 -1.551 2.948 0.00 0.00 H+0 HETATM 138 H UNK 0 2.524 0.366 3.478 0.00 0.00 H+0 HETATM 139 H UNK 0 2.216 -1.863 0.236 0.00 0.00 H+0 HETATM 140 H UNK 0 3.283 -3.318 1.934 0.00 0.00 H+0 HETATM 141 H UNK 0 4.811 -2.534 1.562 0.00 0.00 H+0 HETATM 142 H UNK 0 4.067 -5.901 0.954 0.00 0.00 H+0 HETATM 143 H UNK 0 2.933 -5.555 -0.463 0.00 0.00 H+0 HETATM 144 H UNK 0 4.725 -0.366 0.314 0.00 0.00 H+0 HETATM 145 H UNK 0 4.058 -0.556 -3.729 0.00 0.00 H+0 HETATM 146 H UNK 0 1.753 -1.573 -3.995 0.00 0.00 H+0 HETATM 147 H UNK 0 1.955 -2.038 -2.311 0.00 0.00 H+0 HETATM 148 H UNK 0 3.620 -4.924 -3.871 0.00 0.00 H+0 HETATM 149 H UNK 0 3.353 1.476 -2.479 0.00 0.00 H+0 HETATM 150 H UNK 0 0.006 0.369 -3.255 0.00 0.00 H+0 HETATM 151 H UNK 0 0.894 -0.087 -5.560 0.00 0.00 H+0 HETATM 152 H UNK 0 0.520 1.577 -5.957 0.00 0.00 H+0 HETATM 153 H UNK 0 -2.160 2.112 -6.542 0.00 0.00 H+0 HETATM 154 H UNK 0 -3.551 -1.812 -6.296 0.00 0.00 H+0 HETATM 155 H UNK 0 -1.214 -1.805 -5.318 0.00 0.00 H+0 HETATM 156 H UNK 0 -0.605 2.844 -4.759 0.00 0.00 H+0 HETATM 157 H UNK 0 -2.041 3.652 -0.954 0.00 0.00 H+0 HETATM 158 H UNK 0 -3.927 4.777 -1.923 0.00 0.00 H+0 HETATM 159 H UNK 0 -2.322 5.498 -2.322 0.00 0.00 H+0 HETATM 160 H UNK 0 -1.652 5.390 -4.720 0.00 0.00 H+0 HETATM 161 H UNK 0 -2.331 5.130 -7.127 0.00 0.00 H+0 HETATM 162 H UNK 0 -4.520 4.136 -7.631 0.00 0.00 H+0 HETATM 163 H UNK 0 -5.979 3.397 -5.795 0.00 0.00 H+0 HETATM 164 H UNK 0 -5.276 3.659 -3.412 0.00 0.00 H+0 HETATM 165 H UNK 0 -3.305 1.767 -2.761 0.00 0.00 H+0 HETATM 166 H UNK 0 -4.686 0.630 0.671 0.00 0.00 H+0 HETATM 167 H UNK 0 -6.351 2.262 0.441 0.00 0.00 H+0 HETATM 168 H UNK 0 -4.987 4.492 1.819 0.00 0.00 H+0 HETATM 169 H UNK 0 -4.116 4.072 0.341 0.00 0.00 H+0 HETATM 170 H UNK 0 -5.856 4.521 0.220 0.00 0.00 H+0 HETATM 171 H UNK 0 -5.809 1.143 2.682 0.00 0.00 H+0 HETATM 172 H UNK 0 -5.215 2.784 3.241 0.00 0.00 H+0 HETATM 173 H UNK 0 -6.865 2.571 2.627 0.00 0.00 H+0 HETATM 174 H UNK 0 -2.317 1.865 0.562 0.00 0.00 H+0 HETATM 175 H UNK 0 -2.870 0.980 4.531 0.00 0.00 H+0 HETATM 176 H UNK 0 -4.110 -0.476 3.388 0.00 0.00 H+0 HETATM 177 H UNK 0 -2.911 -1.007 2.263 0.00 0.00 H+0 HETATM 178 H UNK 0 -1.584 -1.913 4.204 0.00 0.00 H+0 HETATM 179 H UNK 0 -2.988 -1.473 5.306 0.00 0.00 H+0 HETATM 180 H UNK 0 -2.992 -3.377 2.947 0.00 0.00 H+0 HETATM 181 H UNK 0 -4.470 -2.881 3.890 0.00 0.00 H+0 HETATM 182 H UNK 0 -3.426 -3.891 5.814 0.00 0.00 H+0 HETATM 183 H UNK 0 -3.136 -4.996 4.522 0.00 0.00 H+0 HETATM 184 H UNK 0 -0.781 1.847 3.995 0.00 0.00 H+0 HETATM 185 H UNK 0 0.265 -5.907 -1.811 0.00 0.00 H+0 HETATM 186 H UNK 0 -2.674 -5.638 -2.252 0.00 0.00 H+0 HETATM 187 H UNK 0 -1.340 -5.318 -3.379 0.00 0.00 H+0 HETATM 188 H UNK 0 -1.807 -6.984 -3.004 0.00 0.00 H+0 HETATM 189 H UNK 0 -0.043 -7.404 0.044 0.00 0.00 H+0 HETATM 190 H UNK 0 -1.783 -7.608 -0.300 0.00 0.00 H+0 HETATM 191 H UNK 0 -0.548 -8.156 -1.542 0.00 0.00 H+0 HETATM 192 H UNK 0 6.034 1.888 -1.394 0.00 0.00 H+0 CONECT 1 2 99 100 101 CONECT 2 1 3 102 103 CONECT 3 2 4 5 104 CONECT 4 3 105 106 107 CONECT 5 3 6 7 CONECT 6 5 CONECT 7 5 8 98 CONECT 8 7 9 CONECT 9 8 10 97 CONECT 10 9 11 12 CONECT 11 10 CONECT 12 10 13 108 CONECT 13 12 14 18 109 CONECT 14 13 15 110 111 CONECT 15 14 16 17 112 CONECT 16 15 113 114 115 CONECT 17 15 116 117 118 CONECT 18 13 19 20 CONECT 19 18 CONECT 20 18 21 119 CONECT 21 20 22 27 120 CONECT 22 21 23 121 122 CONECT 23 22 24 123 124 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 125 CONECT 27 21 28 29 CONECT 28 27 CONECT 29 27 30 126 CONECT 30 29 31 94 127 CONECT 31 30 32 33 CONECT 32 31 CONECT 33 31 34 128 CONECT 34 33 35 129 130 CONECT 35 34 36 131 132 CONECT 36 35 37 133 134 CONECT 37 36 38 135 136 CONECT 38 37 39 92 137 CONECT 39 38 40 138 CONECT 40 39 41 42 CONECT 41 40 CONECT 42 40 43 47 139 CONECT 43 42 44 140 141 CONECT 44 43 45 46 CONECT 45 44 142 143 CONECT 46 44 CONECT 47 42 48 144 CONECT 48 47 49 50 CONECT 49 48 CONECT 50 48 51 55 145 CONECT 51 50 52 146 147 CONECT 52 51 53 54 CONECT 53 52 CONECT 54 52 148 CONECT 55 50 56 149 CONECT 56 55 57 58 CONECT 57 56 CONECT 58 56 59 65 150 CONECT 59 58 60 151 152 CONECT 60 59 61 64 CONECT 61 60 62 153 CONECT 62 61 63 CONECT 63 62 64 154 CONECT 64 63 60 155 CONECT 65 58 66 156 CONECT 66 65 67 68 CONECT 67 66 CONECT 68 66 69 76 157 CONECT 69 68 70 158 159 CONECT 70 69 71 75 CONECT 71 70 72 160 CONECT 72 71 73 161 CONECT 73 72 74 162 CONECT 74 73 75 163 CONECT 75 74 70 164 CONECT 76 68 77 165 CONECT 77 76 78 79 CONECT 78 77 CONECT 79 77 80 83 166 CONECT 80 79 81 82 167 CONECT 81 80 168 169 170 CONECT 82 80 171 172 173 CONECT 83 79 84 174 CONECT 84 83 85 86 CONECT 85 84 CONECT 86 84 87 91 175 CONECT 87 86 88 176 177 CONECT 88 87 89 178 179 CONECT 89 88 90 180 181 CONECT 90 89 182 183 CONECT 91 86 92 184 CONECT 92 91 93 38 CONECT 93 92 CONECT 94 30 95 96 185 CONECT 95 94 186 187 188 CONECT 96 94 189 190 191 CONECT 97 9 98 192 CONECT 98 97 7 CONECT 99 1 CONECT 100 1 CONECT 101 1 CONECT 102 2 CONECT 103 2 CONECT 104 3 CONECT 105 4 CONECT 106 4 CONECT 107 4 CONECT 108 12 CONECT 109 13 CONECT 110 14 CONECT 111 14 CONECT 112 15 CONECT 113 16 CONECT 114 16 CONECT 115 16 CONECT 116 17 CONECT 117 17 CONECT 118 17 CONECT 119 20 CONECT 120 21 CONECT 121 22 CONECT 122 22 CONECT 123 23 CONECT 124 23 CONECT 125 26 CONECT 126 29 CONECT 127 30 CONECT 128 33 CONECT 129 34 CONECT 130 34 CONECT 131 35 CONECT 132 35 CONECT 133 36 CONECT 134 36 CONECT 135 37 CONECT 136 37 CONECT 137 38 CONECT 138 39 CONECT 139 42 CONECT 140 43 CONECT 141 43 CONECT 142 45 CONECT 143 45 CONECT 144 47 CONECT 145 50 CONECT 146 51 CONECT 147 51 CONECT 148 54 CONECT 149 55 CONECT 150 58 CONECT 151 59 CONECT 152 59 CONECT 153 61 CONECT 154 63 CONECT 155 64 CONECT 156 65 CONECT 157 68 CONECT 158 69 CONECT 159 69 CONECT 160 71 CONECT 161 72 CONECT 162 73 CONECT 163 74 CONECT 164 75 CONECT 165 76 CONECT 166 79 CONECT 167 80 CONECT 168 81 CONECT 169 81 CONECT 170 81 CONECT 171 82 CONECT 172 82 CONECT 173 82 CONECT 174 83 CONECT 175 86 CONECT 176 87 CONECT 177 87 CONECT 178 88 CONECT 179 88 CONECT 180 89 CONECT 181 89 CONECT 182 90 CONECT 183 90 CONECT 184 91 CONECT 185 94 CONECT 186 95 CONECT 187 95 CONECT 188 95 CONECT 189 96 CONECT 190 96 CONECT 191 96 CONECT 192 97 MASTER 0 0 0 0 0 0 0 0 192 0 390 0 END SMILES for NP0022452 (Bacitracin I3)[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])[H] INCHI for NP0022452 (Bacitracin I3)InChI=1S/C64H94N16O17S/c1-9-35(8)52(86)64-78-46(30-98-64)61(95)73-41(24-32(2)3)56(90)72-40(20-21-48(82)83)55(89)79-50(33(4)5)62(96)68-23-14-13-18-38-53(87)70-39(19-15-22-65)54(88)80-51(34(6)7)63(97)77-42(25-36-16-11-10-12-17-36)57(91)74-43(26-37-29-67-31-69-37)58(92)76-45(28-49(84)85)60(94)75-44(27-47(66)81)59(93)71-38/h10-12,16-17,29-35,38-45,50-51H,9,13-15,18-28,65H2,1-8H3,(H2,66,81)(H,67,69)(H,68,96)(H,70,87)(H,71,93)(H,72,90)(H,73,95)(H,74,91)(H,75,94)(H,76,92)(H,77,97)(H,79,89)(H,80,88)(H,82,83)(H,84,85)/t35-,38-,39+,40+,41-,42+,43-,44-,45+,50-,51-/m0/s1 3D Structure for NP0022452 (Bacitracin I3) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C64H94N16O17S | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1391.6100 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1390.67036 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (4R)-4-{[(1S)-1-({4-[(2S,5R,8S,11R,14S,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-methylpropyl]carbamoyl}-4-[(2S)-4-methyl-2-({2-[(2S)-2-methylbutanoyl]-1,3-thiazol-4-yl}formamido)pentanamido]butanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (4R)-4-{[(1S)-1-({4-[(2S,5R,8S,11R,14S,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-methylpropyl]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(=O)C1=NC(=CS1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(O)=O)C(=O)N[C@@H](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(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C64H94N16O17S/c1-9-35(8)52(86)64-78-46(30-98-64)61(95)73-41(24-32(2)3)56(90)72-40(20-21-48(82)83)55(89)79-50(33(4)5)62(96)68-23-14-13-18-38-53(87)70-39(19-15-22-65)54(88)80-51(34(6)7)63(97)77-42(25-36-16-11-10-12-17-36)57(91)74-43(26-37-29-67-31-69-37)58(92)76-45(28-49(84)85)60(94)75-44(27-47(66)81)59(93)71-38/h10-12,16-17,29-35,38-45,50-51H,9,13-15,18-28,65H2,1-8H3,(H2,66,81)(H,67,69)(H,68,96)(H,70,87)(H,71,93)(H,72,90)(H,73,95)(H,74,91)(H,75,94)(H,76,92)(H,77,97)(H,79,89)(H,80,88)(H,82,83)(H,84,85)/t35-,38-,39+,40+,41-,42+,43-,44-,45+,50-,51-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | DDPOBBZQZVVEQX-VQKFMQNUSA-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 | NPA012469 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 8210003 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 10034438 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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