Showing NP-Card for Bacitracin D2 (NP0022444)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 07:37:26 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:39:04 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0022444 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Bacitracin D2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Bacitracin D2 is found in Bacillus. It was first documented in 1995 (PMID: 7730158). Based on a literature review very few articles have been published on Bacitracin D2. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0022444 (Bacitracin D2)Mrv1652307042108083D 197200 0 0 0 0 999 V2000 -3.9177 -1.8583 -2.9104 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2163 -2.4157 -3.2987 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1918 -2.8776 -2.2969 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.4151 -3.3860 -3.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7506 -1.8499 -1.3417 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7401 -1.2877 -0.5220 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0292 -1.5899 0.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5778 -1.0063 1.6937 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8636 -2.3583 0.9704 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7808 -3.8093 0.5586 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7934 -4.7341 1.0715 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9038 -4.8239 2.5586 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9796 -5.7751 2.8334 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.5345 -1.8154 0.8024 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9619 -0.6921 0.2579 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3640 -0.8917 -0.8758 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8912 0.7281 0.7141 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3846 0.9774 2.0752 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0585 0.6838 2.5816 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5781 -0.6312 2.6814 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9885 -1.4224 1.5313 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0465 -0.9095 0.6720 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3906 -0.8605 1.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6529 -1.2541 2.2746 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4647 -0.3630 0.1980 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5889 -1.2664 0.2036 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9359 -0.9941 0.5409 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2341 0.1287 0.9226 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8770 -2.1543 0.3759 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7446 -2.6113 -1.0430 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5650 -3.7645 -1.4782 C 0 0 2 0 0 0 0 0 0 0 0 0 9.9890 -3.5462 -1.3727 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7015 -4.2599 -0.5914 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6028 -2.5494 -2.1362 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2376 -1.8086 0.6665 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9580 -0.6534 0.3999 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3018 0.3106 -0.2000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3329 -0.3747 0.6816 C 0 0 2 0 0 0 0 0 0 0 0 0 12.0721 -0.5494 1.9142 C 0 0 1 0 0 0 0 0 0 0 0 0 12.3242 -1.8193 2.5843 C 0 0 2 0 0 0 0 0 0 0 0 0 13.0434 -2.7844 1.6196 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2518 -2.4365 3.3611 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6421 1.0086 0.1819 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7594 1.2783 -1.1741 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6005 0.4359 -2.0505 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1085 2.6978 -1.5467 C 0 0 2 0 0 0 0 0 0 0 0 0 12.5912 2.8178 -2.9585 C 0 0 2 0 0 0 0 0 0 0 0 0 14.3921 2.6154 -2.5773 S 0 0 0 0 0 0 0 0 0 0 0 0 14.2460 3.2680 -0.9126 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3883 3.7417 -0.0516 C 0 0 1 0 0 0 0 0 0 0 0 0 14.9572 4.0210 1.2841 N 0 0 1 0 0 0 0 0 0 0 0 0 16.4513 2.6706 -0.0163 C 0 0 2 0 0 0 0 0 0 0 0 0 16.9561 2.3988 -1.4239 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8721 1.3885 0.5883 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0230 3.2102 -0.6220 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9466 -0.2108 -1.2306 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4729 -1.5208 -1.7865 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0691 0.3011 -2.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2286 1.3141 0.5269 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9157 2.0570 -0.3622 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9401 1.6535 -1.6248 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7430 3.3095 -0.3375 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2280 4.3079 0.6758 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0327 5.5221 0.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9058 5.7889 1.7901 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9725 6.3630 -0.2097 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1549 3.0053 -0.1562 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9893 2.4358 -1.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5665 1.3350 -0.8440 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2795 2.9703 -2.4597 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7537 2.0284 -3.5647 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.9994 2.5138 -4.9104 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4822 3.6361 -5.1411 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6973 1.7150 -6.0104 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7061 3.1950 -2.6811 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.8469 2.5660 -2.2884 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3750 1.7144 -3.1714 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7089 2.5799 -1.0832 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.2651 3.5153 -0.0105 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.1990 3.4723 1.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3640 4.2105 1.1528 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0152 4.0210 2.2969 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.2722 3.1536 3.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1621 2.8186 2.3029 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.2958 1.3386 -0.7081 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.9126 -0.0116 -0.7968 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3831 -0.6922 -1.7768 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0270 -0.7929 0.1068 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.9879 -1.7300 0.8871 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.0137 -1.0326 1.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8030 -0.6221 2.9212 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8368 -0.0201 3.6084 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0854 0.2033 3.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2632 -0.2197 1.7617 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2702 -0.8088 1.0641 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3004 -1.7992 -0.6805 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.0342 -2.2530 -0.7683 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8813 -3.4346 -0.1554 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7283 -1.9662 -1.8397 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8106 -0.7611 -3.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 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2.1083 2.3011 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1145 0.5488 2.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0768 1.1597 3.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7099 1.3837 2.0241 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1252 -1.3190 3.3021 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4541 -0.5777 3.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4861 -2.3902 2.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2544 -1.8817 0.9268 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7966 -0.5631 -0.2769 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7910 0.6204 0.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3504 -2.2834 -0.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5232 -2.9577 1.1139 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6677 -2.9062 -1.2639 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8815 -1.7368 -1.7485 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3631 -4.0254 -2.5704 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2344 -4.6703 -0.9044 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0334 -1.8282 -2.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7727 -2.6079 1.1654 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8742 -1.0343 -0.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0722 0.0671 1.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5405 0.1087 2.7124 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1729 -1.5552 3.3729 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6060 -2.7401 0.6004 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0808 -2.3572 1.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0624 -3.7894 2.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5290 -2.5601 4.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9904 -3.4582 2.9611 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3156 -1.8541 3.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7469 1.7250 0.9133 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1778 3.3085 -1.4732 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4059 3.7922 -3.4266 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2587 1.9688 -3.5976 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8296 4.6520 -0.5376 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5112 3.5132 2.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9676 5.0294 1.4875 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2850 2.9762 0.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7643 3.2678 -2.0885 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0630 2.2880 -1.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5203 1.4663 -1.8184 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7785 1.4894 1.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8622 1.1497 0.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5173 0.5143 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0 0 -9.2076 3.4082 0.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2983 4.5838 -0.4057 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7284 4.8746 0.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5413 2.8095 3.9979 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3992 2.1743 2.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3066 1.4833 -0.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4513 -0.2577 0.8244 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4110 -2.4553 0.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3257 -2.3358 1.5789 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8308 -0.7922 3.3617 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6693 0.3085 4.6307 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8876 0.6678 3.6287 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2406 -0.0473 1.3316 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3946 -1.1388 0.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0446 -2.3146 -1.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 9 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 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0 0 0 0 81 82 1 0 0 0 0 82 83 2 0 0 0 0 83 84 1 0 0 0 0 78 85 1 0 0 0 0 85 86 1 0 0 0 0 86 87 2 0 0 0 0 86 88 1 0 0 0 0 88 89 1 0 0 0 0 89 90 1 0 0 0 0 90 91 2 0 0 0 0 91 92 1 0 0 0 0 92 93 2 0 0 0 0 93 94 1 0 0 0 0 94 95 2 0 0 0 0 88 96 1 0 0 0 0 96 97 1 0 0 0 0 97 98 2 0 0 0 0 97 5 1 0 0 0 0 55 46 1 0 0 0 0 84 80 1 0 0 0 0 95 90 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 5108 1 6 0 0 0 6109 1 0 0 0 0 9110 1 1 0 0 0 10111 1 0 0 0 0 10112 1 0 0 0 0 11113 1 0 0 0 0 11114 1 0 0 0 0 12115 1 0 0 0 0 12116 1 0 0 0 0 13117 1 0 0 0 0 13118 1 0 0 0 0 14119 1 0 0 0 0 17120 1 6 0 0 0 18121 1 0 0 0 0 18122 1 0 0 0 0 19123 1 0 0 0 0 19124 1 0 0 0 0 20125 1 0 0 0 0 20126 1 0 0 0 0 21127 1 0 0 0 0 21128 1 0 0 0 0 22129 1 0 0 0 0 25130 1 1 0 0 0 26131 1 0 0 0 0 29132 1 1 0 0 0 30133 1 0 0 0 0 30134 1 0 0 0 0 31135 1 0 0 0 0 31136 1 0 0 0 0 34137 1 0 0 0 0 35138 1 0 0 0 0 38139 1 6 0 0 0 39140 1 0 0 0 0 39141 1 0 0 0 0 40142 1 1 0 0 0 41143 1 0 0 0 0 41144 1 0 0 0 0 41145 1 0 0 0 0 42146 1 0 0 0 0 42147 1 0 0 0 0 42148 1 0 0 0 0 43149 1 0 0 0 0 46150 1 6 0 0 0 47151 1 0 0 0 0 47152 1 0 0 0 0 50153 1 6 0 0 0 51154 1 0 0 0 0 51155 1 0 0 0 0 52156 1 1 0 0 0 53157 1 0 0 0 0 53158 1 0 0 0 0 53159 1 0 0 0 0 54160 1 0 0 0 0 54161 1 0 0 0 0 54162 1 0 0 0 0 56163 1 1 0 0 0 57164 1 0 0 0 0 57165 1 0 0 0 0 57166 1 0 0 0 0 58167 1 0 0 0 0 58168 1 0 0 0 0 58169 1 0 0 0 0 59170 1 0 0 0 0 62171 1 6 0 0 0 63172 1 0 0 0 0 63173 1 0 0 0 0 65174 1 0 0 0 0 65175 1 0 0 0 0 67176 1 0 0 0 0 70177 1 1 0 0 0 71178 1 0 0 0 0 71179 1 0 0 0 0 74180 1 0 0 0 0 75181 1 0 0 0 0 78182 1 6 0 0 0 79183 1 0 0 0 0 79184 1 0 0 0 0 81185 1 0 0 0 0 83186 1 0 0 0 0 84187 1 0 0 0 0 85188 1 0 0 0 0 88189 1 1 0 0 0 89190 1 0 0 0 0 89191 1 0 0 0 0 91192 1 0 0 0 0 92193 1 0 0 0 0 93194 1 0 0 0 0 94195 1 0 0 0 0 95196 1 0 0 0 0 96197 1 0 0 0 0 M END 3D MOL for NP0022444 (Bacitracin D2)RDKit 3D 197200 0 0 0 0 0 0 0 0999 V2000 -3.9177 -1.8583 -2.9104 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2163 -2.4157 -3.2987 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1918 -2.8776 -2.2969 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.4151 -3.3860 -3.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7506 -1.8499 -1.3417 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7401 -1.2877 -0.5220 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0292 -1.5899 0.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5778 -1.0063 1.6937 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8636 -2.3583 0.9704 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7808 -3.8093 0.5586 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7934 -4.7341 1.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9038 -4.8239 2.5586 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9796 -5.7751 2.8334 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5345 -1.8154 0.8024 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9619 -0.6921 0.2579 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3640 -0.8917 -0.8758 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8912 0.7281 0.7141 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3846 0.9774 2.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0585 0.6838 2.5816 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5781 -0.6312 2.6814 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9885 -1.4224 1.5313 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0465 -0.9095 0.6720 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3906 -0.8605 1.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6529 -1.2541 2.2746 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4647 -0.3630 0.1980 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5889 -1.2664 0.2036 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9359 -0.9941 0.5409 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2341 0.1287 0.9226 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8770 -2.1543 0.3759 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7446 -2.6113 -1.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5650 -3.7645 -1.4782 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9890 -3.5462 -1.3727 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7015 -4.2599 -0.5914 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6028 -2.5494 -2.1362 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2376 -1.8086 0.6665 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9580 -0.6534 0.3999 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3018 0.3106 -0.2000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3329 -0.3747 0.6816 C 0 0 2 0 0 0 0 0 0 0 0 0 12.0721 -0.5494 1.9142 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3242 -1.8193 2.5843 C 0 0 2 0 0 0 0 0 0 0 0 0 13.0434 -2.7844 1.6196 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2518 -2.4365 3.3611 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6421 1.0086 0.1819 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7594 1.2783 -1.1741 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6005 0.4359 -2.0505 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1085 2.6978 -1.5467 C 0 0 2 0 0 0 0 0 0 0 0 0 12.5912 2.8178 -2.9585 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3921 2.6154 -2.5773 S 0 0 0 0 0 0 0 0 0 0 0 0 14.2460 3.2680 -0.9126 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3883 3.7417 -0.0516 C 0 0 1 0 0 0 0 0 0 0 0 0 14.9572 4.0210 1.2841 N 0 0 0 0 0 0 0 0 0 0 0 0 16.4513 2.6706 -0.0163 C 0 0 2 0 0 0 0 0 0 0 0 0 16.9561 2.3988 -1.4239 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8721 1.3885 0.5883 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0230 3.2102 -0.6220 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9466 -0.2108 -1.2306 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4729 -1.5208 -1.7865 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0691 0.3011 -2.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2286 1.3141 0.5269 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9157 2.0570 -0.3622 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9401 1.6535 -1.6248 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7430 3.3095 -0.3375 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2280 4.3079 0.6758 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0327 5.5221 0.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9058 5.7889 1.7901 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9725 6.3630 -0.2097 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1549 3.0053 -0.1562 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9893 2.4358 -1.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5665 1.3350 -0.8440 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2795 2.9703 -2.4597 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7537 2.0284 -3.5647 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9994 2.5138 -4.9104 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4822 3.6361 -5.1411 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6973 1.7150 -6.0104 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7061 3.1950 -2.6811 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.8469 2.5660 -2.2884 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3750 1.7144 -3.1714 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7089 2.5799 -1.0832 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.2651 3.5153 -0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1990 3.4723 1.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3640 4.2105 1.1528 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0152 4.0210 2.2969 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.2722 3.1536 3.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1621 2.8186 2.3029 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.2958 1.3386 -0.7081 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.9126 -0.0116 -0.7968 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3831 -0.6922 -1.7768 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0270 -0.7929 0.1068 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.9879 -1.7300 0.8871 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0137 -1.0326 1.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8030 -0.6221 2.9212 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8368 -0.0201 3.6084 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0854 0.2033 3.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2632 -0.2197 1.7617 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2702 -0.8088 1.0641 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3004 -1.7992 -0.6805 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.0342 -2.2530 -0.7683 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8813 -3.4346 -0.1554 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7283 -1.9662 -1.8397 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8106 -0.7611 -3.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0369 -2.4062 -3.3858 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9775 -3.3202 -3.9582 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6787 -1.7166 -4.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8329 -3.7922 -1.7455 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0618 -3.9631 -2.4367 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0895 -3.9522 -3.9670 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9704 -2.4427 -3.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0906 -1.0261 -2.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4390 -0.3010 -0.9152 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8679 -2.5027 2.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6907 -3.9480 -0.5318 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7738 -4.1583 0.9609 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7490 -4.6264 0.5612 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4438 -5.7797 0.7502 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0702 -3.8883 3.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9999 -5.3011 2.9950 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7484 -5.6192 2.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4615 -5.4697 3.7352 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8180 -2.5473 1.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1867 1.3350 0.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5544 2.1083 2.3011 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1145 0.5488 2.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0768 1.1597 3.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7099 1.3837 2.0241 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1252 -1.3190 3.3021 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4541 -0.5777 3.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4861 -2.3902 2.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2544 -1.8817 0.9268 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7966 -0.5631 -0.2769 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7910 0.6204 0.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3504 -2.2834 -0.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5232 -2.9577 1.1139 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6677 -2.9062 -1.2639 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8815 -1.7368 -1.7485 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3631 -4.0254 -2.5704 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2344 -4.6703 -0.9044 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0334 -1.8282 -2.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7727 -2.6079 1.1654 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8742 -1.0343 -0.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0722 0.0671 1.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5405 0.1087 2.7124 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1729 -1.5552 3.3729 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6060 -2.7401 0.6004 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0808 -2.3572 1.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0624 -3.7894 2.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5290 -2.5601 4.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9904 -3.4582 2.9611 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3156 -1.8541 3.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7469 1.7250 0.9133 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1778 3.3085 -1.4732 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4059 3.7922 -3.4266 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2587 1.9688 -3.5976 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8296 4.6520 -0.5376 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5112 3.5132 2.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9676 5.0294 1.4875 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2850 2.9762 0.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7643 3.2678 -2.0885 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0630 2.2880 -1.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5203 1.4663 -1.8184 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7785 1.4894 1.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8622 1.1497 0.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5173 0.5143 0.3347 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1687 0.5579 -1.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2895 -1.9556 -2.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2622 -2.2869 -1.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5487 -1.3512 -2.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9126 1.3689 -2.3902 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0222 0.1825 -1.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1728 -0.3464 -3.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8270 0.9424 1.3838 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6923 3.8528 -1.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1413 4.5463 0.4826 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2271 3.8396 1.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6223 6.3080 2.6466 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8982 5.4228 1.6795 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5434 3.2372 0.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6950 3.9034 -2.6014 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2272 1.0022 -3.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6706 1.8612 -3.4642 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6987 0.7020 -6.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8365 4.0647 -3.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6729 3.1987 -1.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2076 3.4082 0.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2983 4.5838 -0.4057 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7284 4.8746 0.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5413 2.8095 3.9979 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3992 2.1743 2.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3066 1.4833 -0.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4513 -0.2577 0.8244 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4110 -2.4553 0.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3257 -2.3358 1.5789 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8308 -0.7922 3.3617 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6693 0.3085 4.6307 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8876 0.6678 3.6287 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2406 -0.0473 1.3316 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3946 -1.1388 0.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0446 -2.3146 -1.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 9 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 2 0 32 34 1 0 29 35 1 0 35 36 1 0 36 37 2 0 36 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 40 42 1 0 38 43 1 0 43 44 1 0 44 45 2 0 44 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 50 52 1 0 52 53 1 0 52 54 1 0 49 55 2 0 25 56 1 0 56 57 1 0 56 58 1 0 17 59 1 0 59 60 1 0 60 61 2 0 60 62 1 0 62 63 1 0 63 64 1 0 64 65 1 0 64 66 2 0 62 67 1 0 67 68 1 0 68 69 2 0 68 70 1 0 70 71 1 0 71 72 1 0 72 73 2 0 72 74 1 0 70 75 1 0 75 76 1 0 76 77 2 0 76 78 1 0 78 79 1 0 79 80 1 0 80 81 2 0 81 82 1 0 82 83 2 0 83 84 1 0 78 85 1 0 85 86 1 0 86 87 2 0 86 88 1 0 88 89 1 0 89 90 1 0 90 91 2 0 91 92 1 0 92 93 2 0 93 94 1 0 94 95 2 0 88 96 1 0 96 97 1 0 97 98 2 0 97 5 1 0 55 46 1 0 84 80 1 0 95 90 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 5108 1 6 6109 1 0 9110 1 1 10111 1 0 10112 1 0 11113 1 0 11114 1 0 12115 1 0 12116 1 0 13117 1 0 13118 1 0 14119 1 0 17120 1 6 18121 1 0 18122 1 0 19123 1 0 19124 1 0 20125 1 0 20126 1 0 21127 1 0 21128 1 0 22129 1 0 25130 1 1 26131 1 0 29132 1 1 30133 1 0 30134 1 0 31135 1 0 31136 1 0 34137 1 0 35138 1 0 38139 1 6 39140 1 0 39141 1 0 40142 1 1 41143 1 0 41144 1 0 41145 1 0 42146 1 0 42147 1 0 42148 1 0 43149 1 0 46150 1 6 47151 1 0 47152 1 0 50153 1 6 51154 1 0 51155 1 0 52156 1 1 53157 1 0 53158 1 0 53159 1 0 54160 1 0 54161 1 0 54162 1 0 56163 1 1 57164 1 0 57165 1 0 57166 1 0 58167 1 0 58168 1 0 58169 1 0 59170 1 0 62171 1 6 63172 1 0 63173 1 0 65174 1 0 65175 1 0 67176 1 0 70177 1 1 71178 1 0 71179 1 0 74180 1 0 75181 1 0 78182 1 6 79183 1 0 79184 1 0 81185 1 0 83186 1 0 84187 1 0 85188 1 0 88189 1 1 89190 1 0 89191 1 0 91192 1 0 92193 1 0 93194 1 0 94195 1 0 95196 1 0 96197 1 0 M END 3D SDF for NP0022444 (Bacitracin D2)Mrv1652307042108083D 197200 0 0 0 0 999 V2000 -3.9177 -1.8583 -2.9104 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2163 -2.4157 -3.2987 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1918 -2.8776 -2.2969 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.4151 -3.3860 -3.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7506 -1.8499 -1.3417 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7401 -1.2877 -0.5220 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0292 -1.5899 0.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5778 -1.0063 1.6937 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8636 -2.3583 0.9704 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7808 -3.8093 0.5586 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7934 -4.7341 1.0715 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9038 -4.8239 2.5586 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9796 -5.7751 2.8334 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.5345 -1.8154 0.8024 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9619 -0.6921 0.2579 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3640 -0.8917 -0.8758 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8912 0.7281 0.7141 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3846 0.9774 2.0752 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0585 0.6838 2.5816 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5781 -0.6312 2.6814 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9885 -1.4224 1.5313 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0465 -0.9095 0.6720 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3906 -0.8605 1.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6529 -1.2541 2.2746 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4647 -0.3630 0.1980 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5889 -1.2664 0.2036 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9359 -0.9941 0.5409 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2341 0.1287 0.9226 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8770 -2.1543 0.3759 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7446 -2.6113 -1.0430 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5650 -3.7645 -1.4782 C 0 0 2 0 0 0 0 0 0 0 0 0 9.9890 -3.5462 -1.3727 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7015 -4.2599 -0.5914 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6028 -2.5494 -2.1362 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2376 -1.8086 0.6665 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9580 -0.6534 0.3999 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3018 0.3106 -0.2000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3329 -0.3747 0.6816 C 0 0 2 0 0 0 0 0 0 0 0 0 12.0721 -0.5494 1.9142 C 0 0 1 0 0 0 0 0 0 0 0 0 12.3242 -1.8193 2.5843 C 0 0 2 0 0 0 0 0 0 0 0 0 13.0434 -2.7844 1.6196 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2518 -2.4365 3.3611 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6421 1.0086 0.1819 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7594 1.2783 -1.1741 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6005 0.4359 -2.0505 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1085 2.6978 -1.5467 C 0 0 2 0 0 0 0 0 0 0 0 0 12.5912 2.8178 -2.9585 C 0 0 2 0 0 0 0 0 0 0 0 0 14.3921 2.6154 -2.5773 S 0 0 0 0 0 0 0 0 0 0 0 0 14.2460 3.2680 -0.9126 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3883 3.7417 -0.0516 C 0 0 1 0 0 0 0 0 0 0 0 0 14.9572 4.0210 1.2841 N 0 0 1 0 0 0 0 0 0 0 0 0 16.4513 2.6706 -0.0163 C 0 0 2 0 0 0 0 0 0 0 0 0 16.9561 2.3988 -1.4239 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8721 1.3885 0.5883 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0230 3.2102 -0.6220 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9466 -0.2108 -1.2306 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4729 -1.5208 -1.7865 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0691 0.3011 -2.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2286 1.3141 0.5269 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9157 2.0570 -0.3622 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9401 1.6535 -1.6248 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7430 3.3095 -0.3375 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2280 4.3079 0.6758 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0327 5.5221 0.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9058 5.7889 1.7901 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9725 6.3630 -0.2097 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1549 3.0053 -0.1562 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9893 2.4358 -1.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5665 1.3350 -0.8440 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2795 2.9703 -2.4597 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7537 2.0284 -3.5647 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.9994 2.5138 -4.9104 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4822 3.6361 -5.1411 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6973 1.7150 -6.0104 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7061 3.1950 -2.6811 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.8469 2.5660 -2.2884 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3750 1.7144 -3.1714 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7089 2.5799 -1.0832 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.2651 3.5153 -0.0105 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.1990 3.4723 1.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3640 4.2105 1.1528 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0152 4.0210 2.2969 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.2722 3.1536 3.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1621 2.8186 2.3029 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.2958 1.3386 -0.7081 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.9126 -0.0116 -0.7968 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3831 -0.6922 -1.7768 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0270 -0.7929 0.1068 C 0 0 1 0 0 0 0 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0 0 0 0 -5.4390 -0.3010 -0.9152 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8679 -2.5027 2.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6907 -3.9480 -0.5318 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7738 -4.1583 0.9609 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7490 -4.6264 0.5612 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4438 -5.7797 0.7502 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0702 -3.8883 3.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9999 -5.3011 2.9950 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7484 -5.6192 2.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4615 -5.4697 3.7352 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8180 -2.5473 1.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1867 1.3350 0.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5544 2.1083 2.3011 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1145 0.5488 2.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0768 1.1597 3.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7099 1.3837 2.0241 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1252 -1.3190 3.3021 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4541 -0.5777 3.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4861 -2.3902 2.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2544 -1.8817 0.9268 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7966 -0.5631 -0.2769 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7910 0.6204 0.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3504 -2.2834 -0.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5232 -2.9577 1.1139 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6677 -2.9062 -1.2639 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8815 -1.7368 -1.7485 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3631 -4.0254 -2.5704 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2344 -4.6703 -0.9044 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0334 -1.8282 -2.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7727 -2.6079 1.1654 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8742 -1.0343 -0.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0722 0.0671 1.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5405 0.1087 2.7124 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1729 -1.5552 3.3729 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6060 -2.7401 0.6004 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0808 -2.3572 1.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0624 -3.7894 2.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5290 -2.5601 4.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9904 -3.4582 2.9611 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3156 -1.8541 3.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7469 1.7250 0.9133 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1778 3.3085 -1.4732 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4059 3.7922 -3.4266 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2587 1.9688 -3.5976 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8296 4.6520 -0.5376 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5112 3.5132 2.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9676 5.0294 1.4875 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2850 2.9762 0.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7643 3.2678 -2.0885 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0630 2.2880 -1.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5203 1.4663 -1.8184 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7785 1.4894 1.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8622 1.1497 0.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5173 0.5143 0.3347 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1687 0.5579 -1.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2895 -1.9556 -2.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2622 -2.2869 -1.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5487 -1.3512 -2.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9126 1.3689 -2.3902 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0222 0.1825 -1.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1728 -0.3464 -3.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8270 0.9424 1.3838 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6923 3.8528 -1.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1413 4.5463 0.4826 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2271 3.8396 1.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6223 6.3080 2.6466 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8982 5.4228 1.6795 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5434 3.2372 0.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6950 3.9034 -2.6014 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2272 1.0022 -3.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6706 1.8612 -3.4642 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6987 0.7020 -6.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8365 4.0647 -3.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6729 3.1987 -1.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2076 3.4082 0.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2983 4.5838 -0.4057 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7284 4.8746 0.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5413 2.8095 3.9979 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3992 2.1743 2.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3066 1.4833 -0.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4513 -0.2577 0.8244 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4110 -2.4553 0.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3257 -2.3358 1.5789 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8308 -0.7922 3.3617 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6693 0.3085 4.6307 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8876 0.6678 3.6287 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2406 -0.0473 1.3316 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3946 -1.1388 0.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0446 -2.3146 -1.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 9 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 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 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 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 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 29 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 38 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 44 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 52 53 1 0 0 0 0 52 54 1 0 0 0 0 49 55 2 0 0 0 0 25 56 1 0 0 0 0 56 57 1 0 0 0 0 56 58 1 0 0 0 0 17 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 2 0 0 0 0 60 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 64 66 2 0 0 0 0 62 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 2 0 0 0 0 68 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 2 0 0 0 0 72 74 1 0 0 0 0 70 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 2 0 0 0 0 76 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 2 0 0 0 0 81 82 1 0 0 0 0 82 83 2 0 0 0 0 83 84 1 0 0 0 0 78 85 1 0 0 0 0 85 86 1 0 0 0 0 86 87 2 0 0 0 0 86 88 1 0 0 0 0 88 89 1 0 0 0 0 89 90 1 0 0 0 0 90 91 2 0 0 0 0 91 92 1 0 0 0 0 92 93 2 0 0 0 0 93 94 1 0 0 0 0 94 95 2 0 0 0 0 88 96 1 0 0 0 0 96 97 1 0 0 0 0 97 98 2 0 0 0 0 97 5 1 0 0 0 0 55 46 1 0 0 0 0 84 80 1 0 0 0 0 95 90 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 5108 1 6 0 0 0 6109 1 0 0 0 0 9110 1 1 0 0 0 10111 1 0 0 0 0 10112 1 0 0 0 0 11113 1 0 0 0 0 11114 1 0 0 0 0 12115 1 0 0 0 0 12116 1 0 0 0 0 13117 1 0 0 0 0 13118 1 0 0 0 0 14119 1 0 0 0 0 17120 1 6 0 0 0 18121 1 0 0 0 0 18122 1 0 0 0 0 19123 1 0 0 0 0 19124 1 0 0 0 0 20125 1 0 0 0 0 20126 1 0 0 0 0 21127 1 0 0 0 0 21128 1 0 0 0 0 22129 1 0 0 0 0 25130 1 1 0 0 0 26131 1 0 0 0 0 29132 1 1 0 0 0 30133 1 0 0 0 0 30134 1 0 0 0 0 31135 1 0 0 0 0 31136 1 0 0 0 0 34137 1 0 0 0 0 35138 1 0 0 0 0 38139 1 6 0 0 0 39140 1 0 0 0 0 39141 1 0 0 0 0 40142 1 1 0 0 0 41143 1 0 0 0 0 41144 1 0 0 0 0 41145 1 0 0 0 0 42146 1 0 0 0 0 42147 1 0 0 0 0 42148 1 0 0 0 0 43149 1 0 0 0 0 46150 1 6 0 0 0 47151 1 0 0 0 0 47152 1 0 0 0 0 50153 1 6 0 0 0 51154 1 0 0 0 0 51155 1 0 0 0 0 52156 1 1 0 0 0 53157 1 0 0 0 0 53158 1 0 0 0 0 53159 1 0 0 0 0 54160 1 0 0 0 0 54161 1 0 0 0 0 54162 1 0 0 0 0 56163 1 1 0 0 0 57164 1 0 0 0 0 57165 1 0 0 0 0 57166 1 0 0 0 0 58167 1 0 0 0 0 58168 1 0 0 0 0 58169 1 0 0 0 0 59170 1 0 0 0 0 62171 1 6 0 0 0 63172 1 0 0 0 0 63173 1 0 0 0 0 65174 1 0 0 0 0 65175 1 0 0 0 0 67176 1 0 0 0 0 70177 1 1 0 0 0 71178 1 0 0 0 0 71179 1 0 0 0 0 74180 1 0 0 0 0 75181 1 0 0 0 0 78182 1 6 0 0 0 79183 1 0 0 0 0 79184 1 0 0 0 0 81185 1 0 0 0 0 83186 1 0 0 0 0 84187 1 0 0 0 0 85188 1 0 0 0 0 88189 1 1 0 0 0 89190 1 0 0 0 0 89191 1 0 0 0 0 91192 1 0 0 0 0 92193 1 0 0 0 0 93194 1 0 0 0 0 94195 1 0 0 0 0 95196 1 0 0 0 0 96197 1 0 0 0 0 M END > <DATABASE_ID> NP0022444 > <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)[C@@]1([H])N=C(SC1([H])[H])[C@@]([H])(N([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C1=O)C([H])([H])C([H])([H])C([H])([H])N([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C1=C([H])N=C([H])N1[H])C([H])([H])C(=O)O[H])C([H])([H])C(=O)N([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C64H99N17O16S/c1-9-35(8)52-63(97)78-42(25-36-16-11-10-12-17-36)57(91)75-43(26-37-29-68-31-70-37)58(92)77-45(28-49(85)86)60(94)76-44(27-47(66)82)59(93)72-38(53(87)71-39(19-15-22-65)54(88)81-52)18-13-14-23-69-62(96)51(34(6)7)80-55(89)40(20-21-48(83)84)73-56(90)41(24-32(2)3)74-61(95)46-30-98-64(79-46)50(67)33(4)5/h10-12,16-17,29,31-35,38-46,50-52H,9,13-15,18-28,30,65,67H2,1-8H3,(H2,66,82)(H,68,70)(H,69,96)(H,71,87)(H,72,93)(H,73,90)(H,74,95)(H,75,91)(H,76,94)(H,77,92)(H,78,97)(H,80,89)(H,81,88)(H,83,84)(H,85,86)/t35-,38-,39+,40+,41-,42+,43-,44-,45+,46-,50-,51-,52-/m0/s1 > <INCHI_KEY> GBUWLRGHLVTJRE-NXISNYNLSA-N > <FORMULA> C64H99N17O16S > <MOLECULAR_WEIGHT> 1394.66 > <EXACT_MASS> 1393.71764135 > <JCHEM_ACCEPTOR_COUNT> 20 > <JCHEM_ATOM_COUNT> 197 > <JCHEM_AVERAGE_POLARIZABILITY> 146.24458078887187 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 17 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (4R)-4-[(2S)-2-{[(4R)-2-[(1S)-1-amino-2-methylpropyl]-4,5-dihydro-1,3-thiazol-4-yl]formamido}-4-methylpentanamido]-4-{[(1S)-1-({4-[(2S,5R,8S,11R,17R,20S)-5-(3-aminopropyl)-11-benzyl-8-[(2S)-butan-2-yl]-20-(carbamoylmethyl)-17-(carboxymethyl)-14-[(1H-imidazol-5-yl)methyl]-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptaazacyclohenicosan-2-yl]butyl}carbamoyl)-2-methylpropyl]carbamoyl}butanoic acid > <ALOGPS_LOGP> -3.10 > <JCHEM_LOGP> -8.083196546952472 > <ALOGPS_LOGS> -4.73 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 1 > <JCHEM_PKA> 3.855380616002432 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.217307810112363 > <JCHEM_PKA_STRONGEST_BASIC> 9.629572194325705 > <JCHEM_POLAR_SURFACE_AREA> 530.8699999999999 > <JCHEM_REFRACTIVITY> 354.50300000000027 > <JCHEM_ROTATABLE_BOND_COUNT> 33 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.58e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (4R)-4-[(2S)-2-{[(4R)-2-[(1S)-1-amino-2-methylpropyl]-4,5-dihydro-1,3-thiazol-4-yl]formamido}-4-methylpentanamido]-4-{[(1S)-1-({4-[(2S,5R,8S,11R,17R,20S)-5-(3-aminopropyl)-11-benzyl-8-[(2S)-butan-2-yl]-20-(carbamoylmethyl)-17-(carboxymethyl)-14-(3H-imidazol-4-ylmethyl)-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptaazacyclohenicosan-2-yl]butyl}carbamoyl)-2-methylpropyl]carbamoyl}butanoic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0022444 (Bacitracin D2)RDKit 3D 197200 0 0 0 0 0 0 0 0999 V2000 -3.9177 -1.8583 -2.9104 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2163 -2.4157 -3.2987 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1918 -2.8776 -2.2969 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.4151 -3.3860 -3.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7506 -1.8499 -1.3417 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7401 -1.2877 -0.5220 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0292 -1.5899 0.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5778 -1.0063 1.6937 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8636 -2.3583 0.9704 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7808 -3.8093 0.5586 C 0 0 0 0 0 0 0 0 0 0 0 0 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83186 1 0 84187 1 0 85188 1 0 88189 1 1 89190 1 0 89191 1 0 91192 1 0 92193 1 0 93194 1 0 94195 1 0 95196 1 0 96197 1 0 M END PDB for NP0022444 (Bacitracin D2)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 -3.918 -1.858 -2.910 0.00 0.00 C+0 HETATM 2 C UNK 0 -5.216 -2.416 -3.299 0.00 0.00 C+0 HETATM 3 C UNK 0 -6.192 -2.878 -2.297 0.00 0.00 C+0 HETATM 4 C UNK 0 -7.415 -3.386 -3.093 0.00 0.00 C+0 HETATM 5 C UNK 0 -6.751 -1.850 -1.342 0.00 0.00 C+0 HETATM 6 N UNK 0 -5.740 -1.288 -0.522 0.00 0.00 N+0 HETATM 7 C UNK 0 -5.029 -1.590 0.631 0.00 0.00 C+0 HETATM 8 O UNK 0 -5.578 -1.006 1.694 0.00 0.00 O+0 HETATM 9 C UNK 0 -3.864 -2.358 0.970 0.00 0.00 C+0 HETATM 10 C UNK 0 -3.781 -3.809 0.559 0.00 0.00 C+0 HETATM 11 C UNK 0 -4.793 -4.734 1.071 0.00 0.00 C+0 HETATM 12 C UNK 0 -4.904 -4.824 2.559 0.00 0.00 C+0 HETATM 13 N UNK 0 -5.980 -5.775 2.833 0.00 0.00 N+0 HETATM 14 N UNK 0 -2.535 -1.815 0.802 0.00 0.00 N+0 HETATM 15 C UNK 0 -1.962 -0.692 0.258 0.00 0.00 C+0 HETATM 16 O UNK 0 -1.364 -0.892 -0.876 0.00 0.00 O+0 HETATM 17 C UNK 0 -1.891 0.728 0.714 0.00 0.00 C+0 HETATM 18 C UNK 0 -1.385 0.977 2.075 0.00 0.00 C+0 HETATM 19 C UNK 0 -0.059 0.684 2.582 0.00 0.00 C+0 HETATM 20 C UNK 0 0.578 -0.631 2.681 0.00 0.00 C+0 HETATM 21 C UNK 0 0.989 -1.422 1.531 0.00 0.00 C+0 HETATM 22 N UNK 0 2.046 -0.910 0.672 0.00 0.00 N+0 HETATM 23 C UNK 0 3.391 -0.861 1.114 0.00 0.00 C+0 HETATM 24 O UNK 0 3.653 -1.254 2.275 0.00 0.00 O+0 HETATM 25 C UNK 0 4.465 -0.363 0.198 0.00 0.00 C+0 HETATM 26 N UNK 0 5.589 -1.266 0.204 0.00 0.00 N+0 HETATM 27 C UNK 0 6.936 -0.994 0.541 0.00 0.00 C+0 HETATM 28 O UNK 0 7.234 0.129 0.923 0.00 0.00 O+0 HETATM 29 C UNK 0 7.877 -2.154 0.376 0.00 0.00 C+0 HETATM 30 C UNK 0 7.745 -2.611 -1.043 0.00 0.00 C+0 HETATM 31 C UNK 0 8.565 -3.765 -1.478 0.00 0.00 C+0 HETATM 32 C UNK 0 9.989 -3.546 -1.373 0.00 0.00 C+0 HETATM 33 O UNK 0 10.701 -4.260 -0.591 0.00 0.00 O+0 HETATM 34 O UNK 0 10.603 -2.549 -2.136 0.00 0.00 O+0 HETATM 35 N UNK 0 9.238 -1.809 0.667 0.00 0.00 N+0 HETATM 36 C UNK 0 9.958 -0.653 0.400 0.00 0.00 C+0 HETATM 37 O UNK 0 9.302 0.311 -0.200 0.00 0.00 O+0 HETATM 38 C UNK 0 11.333 -0.375 0.682 0.00 0.00 C+0 HETATM 39 C UNK 0 12.072 -0.549 1.914 0.00 0.00 C+0 HETATM 40 C UNK 0 12.324 -1.819 2.584 0.00 0.00 C+0 HETATM 41 C UNK 0 13.043 -2.784 1.620 0.00 0.00 C+0 HETATM 42 C UNK 0 11.252 -2.437 3.361 0.00 0.00 C+0 HETATM 43 N UNK 0 11.642 1.009 0.182 0.00 0.00 N+0 HETATM 44 C UNK 0 11.759 1.278 -1.174 0.00 0.00 C+0 HETATM 45 O UNK 0 11.601 0.436 -2.050 0.00 0.00 O+0 HETATM 46 C UNK 0 12.108 2.698 -1.547 0.00 0.00 C+0 HETATM 47 C UNK 0 12.591 2.818 -2.958 0.00 0.00 C+0 HETATM 48 S UNK 0 14.392 2.615 -2.577 0.00 0.00 S+0 HETATM 49 C UNK 0 14.246 3.268 -0.913 0.00 0.00 C+0 HETATM 50 C UNK 0 15.388 3.742 -0.052 0.00 0.00 C+0 HETATM 51 N UNK 0 14.957 4.021 1.284 0.00 0.00 N+0 HETATM 52 C UNK 0 16.451 2.671 -0.016 0.00 0.00 C+0 HETATM 53 C UNK 0 16.956 2.399 -1.424 0.00 0.00 C+0 HETATM 54 C UNK 0 15.872 1.389 0.588 0.00 0.00 C+0 HETATM 55 N UNK 0 13.023 3.210 -0.622 0.00 0.00 N+0 HETATM 56 C UNK 0 3.947 -0.211 -1.231 0.00 0.00 C+0 HETATM 57 C UNK 0 3.473 -1.521 -1.787 0.00 0.00 C+0 HETATM 58 C UNK 0 5.069 0.301 -2.109 0.00 0.00 C+0 HETATM 59 N UNK 0 -3.229 1.314 0.527 0.00 0.00 N+0 HETATM 60 C UNK 0 -3.916 2.057 -0.362 0.00 0.00 C+0 HETATM 61 O UNK 0 -3.940 1.654 -1.625 0.00 0.00 O+0 HETATM 62 C UNK 0 -4.743 3.309 -0.338 0.00 0.00 C+0 HETATM 63 C UNK 0 -4.228 4.308 0.676 0.00 0.00 C+0 HETATM 64 C UNK 0 -5.033 5.522 0.713 0.00 0.00 C+0 HETATM 65 N UNK 0 -5.906 5.789 1.790 0.00 0.00 N+0 HETATM 66 O UNK 0 -4.973 6.363 -0.210 0.00 0.00 O+0 HETATM 67 N UNK 0 -6.155 3.005 -0.156 0.00 0.00 N+0 HETATM 68 C UNK 0 -6.989 2.436 -1.136 0.00 0.00 C+0 HETATM 69 O UNK 0 -7.566 1.335 -0.844 0.00 0.00 O+0 HETATM 70 C UNK 0 -7.279 2.970 -2.460 0.00 0.00 C+0 HETATM 71 C UNK 0 -6.754 2.028 -3.565 0.00 0.00 C+0 HETATM 72 C UNK 0 -6.999 2.514 -4.910 0.00 0.00 C+0 HETATM 73 O UNK 0 -7.482 3.636 -5.141 0.00 0.00 O+0 HETATM 74 O UNK 0 -6.697 1.715 -6.010 0.00 0.00 O+0 HETATM 75 N UNK 0 -8.706 3.195 -2.681 0.00 0.00 N+0 HETATM 76 C UNK 0 -9.847 2.566 -2.288 0.00 0.00 C+0 HETATM 77 O UNK 0 -10.375 1.714 -3.171 0.00 0.00 O+0 HETATM 78 C UNK 0 -10.709 2.580 -1.083 0.00 0.00 C+0 HETATM 79 C UNK 0 -10.265 3.515 -0.011 0.00 0.00 C+0 HETATM 80 C UNK 0 -11.199 3.472 1.120 0.00 0.00 C+0 HETATM 81 C UNK 0 -12.364 4.210 1.153 0.00 0.00 C+0 HETATM 82 N UNK 0 -13.015 4.021 2.297 0.00 0.00 N+0 HETATM 83 C UNK 0 -12.272 3.154 3.022 0.00 0.00 C+0 HETATM 84 N UNK 0 -11.162 2.819 2.303 0.00 0.00 N+0 HETATM 85 N UNK 0 -11.296 1.339 -0.708 0.00 0.00 N+0 HETATM 86 C UNK 0 -10.913 -0.012 -0.797 0.00 0.00 C+0 HETATM 87 O UNK 0 -11.383 -0.692 -1.777 0.00 0.00 O+0 HETATM 88 C UNK 0 -10.027 -0.793 0.107 0.00 0.00 C+0 HETATM 89 C UNK 0 -10.988 -1.730 0.887 0.00 0.00 C+0 HETATM 90 C UNK 0 -12.014 -1.033 1.612 0.00 0.00 C+0 HETATM 91 C UNK 0 -11.803 -0.622 2.921 0.00 0.00 C+0 HETATM 92 C UNK 0 -12.837 -0.020 3.608 0.00 0.00 C+0 HETATM 93 C UNK 0 -14.085 0.203 3.075 0.00 0.00 C+0 HETATM 94 C UNK 0 -14.263 -0.220 1.762 0.00 0.00 C+0 HETATM 95 C UNK 0 -13.270 -0.809 1.064 0.00 0.00 C+0 HETATM 96 N UNK 0 -9.300 -1.799 -0.681 0.00 0.00 N+0 HETATM 97 C UNK 0 -8.034 -2.253 -0.768 0.00 0.00 C+0 HETATM 98 O UNK 0 -7.881 -3.435 -0.155 0.00 0.00 O+0 HETATM 99 H UNK 0 -3.728 -1.966 -1.840 0.00 0.00 H+0 HETATM 100 H UNK 0 -3.811 -0.761 -3.128 0.00 0.00 H+0 HETATM 101 H UNK 0 -3.037 -2.406 -3.386 0.00 0.00 H+0 HETATM 102 H UNK 0 -4.978 -3.320 -3.958 0.00 0.00 H+0 HETATM 103 H UNK 0 -5.679 -1.717 -4.048 0.00 0.00 H+0 HETATM 104 H UNK 0 -5.833 -3.792 -1.746 0.00 0.00 H+0 HETATM 105 H UNK 0 -8.062 -3.963 -2.437 0.00 0.00 H+0 HETATM 106 H UNK 0 -7.090 -3.952 -3.967 0.00 0.00 H+0 HETATM 107 H UNK 0 -7.970 -2.443 -3.390 0.00 0.00 H+0 HETATM 108 H UNK 0 -7.091 -1.026 -2.107 0.00 0.00 H+0 HETATM 109 H UNK 0 -5.439 -0.301 -0.915 0.00 0.00 H+0 HETATM 110 H UNK 0 -3.868 -2.503 2.136 0.00 0.00 H+0 HETATM 111 H UNK 0 -3.691 -3.948 -0.532 0.00 0.00 H+0 HETATM 112 H UNK 0 -2.774 -4.158 0.961 0.00 0.00 H+0 HETATM 113 H UNK 0 -5.749 -4.626 0.561 0.00 0.00 H+0 HETATM 114 H UNK 0 -4.444 -5.780 0.750 0.00 0.00 H+0 HETATM 115 H UNK 0 -5.070 -3.888 3.083 0.00 0.00 H+0 HETATM 116 H UNK 0 -4.000 -5.301 2.995 0.00 0.00 H+0 HETATM 117 H UNK 0 -6.748 -5.619 2.111 0.00 0.00 H+0 HETATM 118 H UNK 0 -6.462 -5.470 3.735 0.00 0.00 H+0 HETATM 119 H UNK 0 -1.818 -2.547 1.248 0.00 0.00 H+0 HETATM 120 H UNK 0 -1.187 1.335 0.065 0.00 0.00 H+0 HETATM 121 H UNK 0 -1.554 2.108 2.301 0.00 0.00 H+0 HETATM 122 H UNK 0 -2.115 0.549 2.854 0.00 0.00 H+0 HETATM 123 H UNK 0 0.077 1.160 3.632 0.00 0.00 H+0 HETATM 124 H UNK 0 0.710 1.384 2.024 0.00 0.00 H+0 HETATM 125 H UNK 0 -0.125 -1.319 3.302 0.00 0.00 H+0 HETATM 126 H UNK 0 1.454 -0.578 3.448 0.00 0.00 H+0 HETATM 127 H UNK 0 1.486 -2.390 2.036 0.00 0.00 H+0 HETATM 128 H UNK 0 0.254 -1.882 0.927 0.00 0.00 H+0 HETATM 129 H UNK 0 1.797 -0.563 -0.277 0.00 0.00 H+0 HETATM 130 H UNK 0 4.791 0.620 0.565 0.00 0.00 H+0 HETATM 131 H UNK 0 5.350 -2.283 -0.060 0.00 0.00 H+0 HETATM 132 H UNK 0 7.523 -2.958 1.114 0.00 0.00 H+0 HETATM 133 H UNK 0 6.668 -2.906 -1.264 0.00 0.00 H+0 HETATM 134 H UNK 0 7.882 -1.737 -1.749 0.00 0.00 H+0 HETATM 135 H UNK 0 8.363 -4.025 -2.570 0.00 0.00 H+0 HETATM 136 H UNK 0 8.234 -4.670 -0.904 0.00 0.00 H+0 HETATM 137 H UNK 0 10.033 -1.828 -2.560 0.00 0.00 H+0 HETATM 138 H UNK 0 9.773 -2.608 1.165 0.00 0.00 H+0 HETATM 139 H UNK 0 11.874 -1.034 -0.169 0.00 0.00 H+0 HETATM 140 H UNK 0 13.072 0.067 1.850 0.00 0.00 H+0 HETATM 141 H UNK 0 11.540 0.109 2.712 0.00 0.00 H+0 HETATM 142 H UNK 0 13.173 -1.555 3.373 0.00 0.00 H+0 HETATM 143 H UNK 0 12.606 -2.740 0.600 0.00 0.00 H+0 HETATM 144 H UNK 0 14.081 -2.357 1.501 0.00 0.00 H+0 HETATM 145 H UNK 0 13.062 -3.789 2.044 0.00 0.00 H+0 HETATM 146 H UNK 0 11.529 -2.560 4.456 0.00 0.00 H+0 HETATM 147 H UNK 0 10.990 -3.458 2.961 0.00 0.00 H+0 HETATM 148 H UNK 0 10.316 -1.854 3.363 0.00 0.00 H+0 HETATM 149 H UNK 0 11.747 1.725 0.913 0.00 0.00 H+0 HETATM 150 H UNK 0 11.178 3.309 -1.473 0.00 0.00 H+0 HETATM 151 H UNK 0 12.406 3.792 -3.427 0.00 0.00 H+0 HETATM 152 H UNK 0 12.259 1.969 -3.598 0.00 0.00 H+0 HETATM 153 H UNK 0 15.830 4.652 -0.538 0.00 0.00 H+0 HETATM 154 H UNK 0 15.511 3.513 2.006 0.00 0.00 H+0 HETATM 155 H UNK 0 14.968 5.029 1.488 0.00 0.00 H+0 HETATM 156 H UNK 0 17.285 2.976 0.629 0.00 0.00 H+0 HETATM 157 H UNK 0 16.764 3.268 -2.088 0.00 0.00 H+0 HETATM 158 H UNK 0 18.063 2.288 -1.395 0.00 0.00 H+0 HETATM 159 H UNK 0 16.520 1.466 -1.818 0.00 0.00 H+0 HETATM 160 H UNK 0 15.778 1.489 1.677 0.00 0.00 H+0 HETATM 161 H UNK 0 14.862 1.150 0.169 0.00 0.00 H+0 HETATM 162 H UNK 0 16.517 0.514 0.335 0.00 0.00 H+0 HETATM 163 H UNK 0 3.169 0.558 -1.218 0.00 0.00 H+0 HETATM 164 H UNK 0 4.290 -1.956 -2.445 0.00 0.00 H+0 HETATM 165 H UNK 0 3.262 -2.287 -1.028 0.00 0.00 H+0 HETATM 166 H UNK 0 2.549 -1.351 -2.366 0.00 0.00 H+0 HETATM 167 H UNK 0 4.913 1.369 -2.390 0.00 0.00 H+0 HETATM 168 H UNK 0 6.022 0.183 -1.550 0.00 0.00 H+0 HETATM 169 H UNK 0 5.173 -0.346 -3.017 0.00 0.00 H+0 HETATM 170 H UNK 0 -3.827 0.942 1.384 0.00 0.00 H+0 HETATM 171 H UNK 0 -4.692 3.853 -1.308 0.00 0.00 H+0 HETATM 172 H UNK 0 -3.141 4.546 0.483 0.00 0.00 H+0 HETATM 173 H UNK 0 -4.227 3.840 1.691 0.00 0.00 H+0 HETATM 174 H UNK 0 -5.622 6.308 2.647 0.00 0.00 H+0 HETATM 175 H UNK 0 -6.898 5.423 1.680 0.00 0.00 H+0 HETATM 176 H UNK 0 -6.543 3.237 0.817 0.00 0.00 H+0 HETATM 177 H UNK 0 -6.695 3.903 -2.601 0.00 0.00 H+0 HETATM 178 H UNK 0 -7.227 1.002 -3.398 0.00 0.00 H+0 HETATM 179 H UNK 0 -5.671 1.861 -3.464 0.00 0.00 H+0 HETATM 180 H UNK 0 -6.699 0.702 -6.010 0.00 0.00 H+0 HETATM 181 H UNK 0 -8.836 4.065 -3.343 0.00 0.00 H+0 HETATM 182 H UNK 0 -11.673 3.199 -1.472 0.00 0.00 H+0 HETATM 183 H UNK 0 -9.208 3.408 0.307 0.00 0.00 H+0 HETATM 184 H UNK 0 -10.298 4.584 -0.406 0.00 0.00 H+0 HETATM 185 H UNK 0 -12.728 4.875 0.355 0.00 0.00 H+0 HETATM 186 H UNK 0 -12.541 2.809 3.998 0.00 0.00 H+0 HETATM 187 H UNK 0 -10.399 2.174 2.591 0.00 0.00 H+0 HETATM 188 H UNK 0 -12.307 1.483 -0.272 0.00 0.00 H+0 HETATM 189 H UNK 0 -9.451 -0.258 0.824 0.00 0.00 H+0 HETATM 190 H UNK 0 -11.411 -2.455 0.122 0.00 0.00 H+0 HETATM 191 H UNK 0 -10.326 -2.336 1.579 0.00 0.00 H+0 HETATM 192 H UNK 0 -10.831 -0.792 3.362 0.00 0.00 H+0 HETATM 193 H UNK 0 -12.669 0.309 4.631 0.00 0.00 H+0 HETATM 194 H UNK 0 -14.888 0.668 3.629 0.00 0.00 H+0 HETATM 195 H UNK 0 -15.241 -0.047 1.332 0.00 0.00 H+0 HETATM 196 H UNK 0 -13.395 -1.139 0.031 0.00 0.00 H+0 HETATM 197 H UNK 0 -10.045 -2.315 -1.324 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 97 108 CONECT 6 5 7 109 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 14 110 CONECT 10 9 11 111 112 CONECT 11 10 12 113 114 CONECT 12 11 13 115 116 CONECT 13 12 117 118 CONECT 14 9 15 119 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 59 120 CONECT 18 17 19 121 122 CONECT 19 18 20 123 124 CONECT 20 19 21 125 126 CONECT 21 20 22 127 128 CONECT 22 21 23 129 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 26 56 130 CONECT 26 25 27 131 CONECT 27 26 28 29 CONECT 28 27 CONECT 29 27 30 35 132 CONECT 30 29 31 133 134 CONECT 31 30 32 135 136 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 137 CONECT 35 29 36 138 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 39 43 139 CONECT 39 38 40 140 141 CONECT 40 39 41 42 142 CONECT 41 40 143 144 145 CONECT 42 40 146 147 148 CONECT 43 38 44 149 CONECT 44 43 45 46 CONECT 45 44 CONECT 46 44 47 55 150 CONECT 47 46 48 151 152 CONECT 48 47 49 CONECT 49 48 50 55 CONECT 50 49 51 52 153 CONECT 51 50 154 155 CONECT 52 50 53 54 156 CONECT 53 52 157 158 159 CONECT 54 52 160 161 162 CONECT 55 49 46 CONECT 56 25 57 58 163 CONECT 57 56 164 165 166 CONECT 58 56 167 168 169 CONECT 59 17 60 170 CONECT 60 59 61 62 CONECT 61 60 CONECT 62 60 63 67 171 CONECT 63 62 64 172 173 CONECT 64 63 65 66 CONECT 65 64 174 175 CONECT 66 64 CONECT 67 62 68 176 CONECT 68 67 69 70 CONECT 69 68 CONECT 70 68 71 75 177 CONECT 71 70 72 178 179 CONECT 72 71 73 74 CONECT 73 72 CONECT 74 72 180 CONECT 75 70 76 181 CONECT 76 75 77 78 CONECT 77 76 CONECT 78 76 79 85 182 CONECT 79 78 80 183 184 CONECT 80 79 81 84 CONECT 81 80 82 185 CONECT 82 81 83 CONECT 83 82 84 186 CONECT 84 83 80 187 CONECT 85 78 86 188 CONECT 86 85 87 88 CONECT 87 86 CONECT 88 86 89 96 189 CONECT 89 88 90 190 191 CONECT 90 89 91 95 CONECT 91 90 92 192 CONECT 92 91 93 193 CONECT 93 92 94 194 CONECT 94 93 95 195 CONECT 95 94 90 196 CONECT 96 88 97 197 CONECT 97 96 98 5 CONECT 98 97 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 5 CONECT 109 6 CONECT 110 9 CONECT 111 10 CONECT 112 10 CONECT 113 11 CONECT 114 11 CONECT 115 12 CONECT 116 12 CONECT 117 13 CONECT 118 13 CONECT 119 14 CONECT 120 17 CONECT 121 18 CONECT 122 18 CONECT 123 19 CONECT 124 19 CONECT 125 20 CONECT 126 20 CONECT 127 21 CONECT 128 21 CONECT 129 22 CONECT 130 25 CONECT 131 26 CONECT 132 29 CONECT 133 30 CONECT 134 30 CONECT 135 31 CONECT 136 31 CONECT 137 34 CONECT 138 35 CONECT 139 38 CONECT 140 39 CONECT 141 39 CONECT 142 40 CONECT 143 41 CONECT 144 41 CONECT 145 41 CONECT 146 42 CONECT 147 42 CONECT 148 42 CONECT 149 43 CONECT 150 46 CONECT 151 47 CONECT 152 47 CONECT 153 50 CONECT 154 51 CONECT 155 51 CONECT 156 52 CONECT 157 53 CONECT 158 53 CONECT 159 53 CONECT 160 54 CONECT 161 54 CONECT 162 54 CONECT 163 56 CONECT 164 57 CONECT 165 57 CONECT 166 57 CONECT 167 58 CONECT 168 58 CONECT 169 58 CONECT 170 59 CONECT 171 62 CONECT 172 63 CONECT 173 63 CONECT 174 65 CONECT 175 65 CONECT 176 67 CONECT 177 70 CONECT 178 71 CONECT 179 71 CONECT 180 74 CONECT 181 75 CONECT 182 78 CONECT 183 79 CONECT 184 79 CONECT 185 81 CONECT 186 83 CONECT 187 84 CONECT 188 85 CONECT 189 88 CONECT 190 89 CONECT 191 89 CONECT 192 91 CONECT 193 92 CONECT 194 93 CONECT 195 94 CONECT 196 95 CONECT 197 96 MASTER 0 0 0 0 0 0 0 0 197 0 400 0 END SMILES for NP0022444 (Bacitracin D2)[H]OC(=O)C([H])([H])C([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]1([H])N=C(SC1([H])[H])[C@@]([H])(N([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C1=O)C([H])([H])C([H])([H])C([H])([H])N([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C1=C([H])N=C([H])N1[H])C([H])([H])C(=O)O[H])C([H])([H])C(=O)N([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0022444 (Bacitracin D2)InChI=1S/C64H99N17O16S/c1-9-35(8)52-63(97)78-42(25-36-16-11-10-12-17-36)57(91)75-43(26-37-29-68-31-70-37)58(92)77-45(28-49(85)86)60(94)76-44(27-47(66)82)59(93)72-38(53(87)71-39(19-15-22-65)54(88)81-52)18-13-14-23-69-62(96)51(34(6)7)80-55(89)40(20-21-48(83)84)73-56(90)41(24-32(2)3)74-61(95)46-30-98-64(79-46)50(67)33(4)5/h10-12,16-17,29,31-35,38-46,50-52H,9,13-15,18-28,30,65,67H2,1-8H3,(H2,66,82)(H,68,70)(H,69,96)(H,71,87)(H,72,93)(H,73,90)(H,74,95)(H,75,91)(H,76,94)(H,77,92)(H,78,97)(H,80,89)(H,81,88)(H,83,84)(H,85,86)/t35-,38-,39+,40+,41-,42+,43-,44-,45+,46-,50-,51-,52-/m0/s1 3D Structure for NP0022444 (Bacitracin D2) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C64H99N17O16S | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1394.6600 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1393.71764 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (4R)-4-[(2S)-2-{[(4R)-2-[(1S)-1-amino-2-methylpropyl]-4,5-dihydro-1,3-thiazol-4-yl]formamido}-4-methylpentanamido]-4-{[(1S)-1-({4-[(2S,5R,8S,11R,17R,20S)-5-(3-aminopropyl)-11-benzyl-8-[(2S)-butan-2-yl]-20-(carbamoylmethyl)-17-(carboxymethyl)-14-[(1H-imidazol-5-yl)methyl]-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptaazacyclohenicosan-2-yl]butyl}carbamoyl)-2-methylpropyl]carbamoyl}butanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (4R)-4-[(2S)-2-{[(4R)-2-[(1S)-1-amino-2-methylpropyl]-4,5-dihydro-1,3-thiazol-4-yl]formamido}-4-methylpentanamido]-4-{[(1S)-1-({4-[(2S,5R,8S,11R,17R,20S)-5-(3-aminopropyl)-11-benzyl-8-[(2S)-butan-2-yl]-20-(carbamoylmethyl)-17-(carboxymethyl)-14-(3H-imidazol-4-ylmethyl)-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptaazacyclohenicosan-2-yl]butyl}carbamoyl)-2-methylpropyl]carbamoyl}butanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCCN)NC(=O)[C@H](CCCCNC(=O)[C@@H](NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CSC(=N2)[C@@H](N)C(C)C)C(C)C)NC(=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)NC1=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C64H99N17O16S/c1-9-35(8)52-63(97)78-42(25-36-16-11-10-12-17-36)57(91)75-43(26-37-29-68-31-70-37)58(92)77-45(28-49(85)86)60(94)76-44(27-47(66)82)59(93)72-38(53(87)71-39(19-15-22-65)54(88)81-52)18-13-14-23-69-62(96)51(34(6)7)80-55(89)40(20-21-48(83)84)73-56(90)41(24-32(2)3)74-61(95)46-30-98-64(79-46)50(67)33(4)5/h10-12,16-17,29,31-35,38-46,50-52H,9,13-15,18-28,30,65,67H2,1-8H3,(H2,66,82)(H,68,70)(H,69,96)(H,71,87)(H,72,93)(H,73,90)(H,74,95)(H,75,91)(H,76,94)(H,77,92)(H,78,97)(H,80,89)(H,81,88)(H,83,84)(H,85,86)/t35-,38-,39+,40+,41-,42+,43-,44-,45+,46-,50-,51-,52-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | GBUWLRGHLVTJRE-NXISNYNLSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA019024 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 8616941 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 10441522 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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