Showing NP-Card for Muraymycin A3 (NP0004308)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 01:48:38 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:48:50 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0004308 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Muraymycin A3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Muraymycin A3 is found in Streptomyces sp. It was first documented in 2002 (PMID: 12197711). Based on a literature review very few articles have been published on (2S)-2-{N-[(S)-{[(1S,2S)-1-[(3-{[(1S,2S)-2-{[(2S,3R,4R,5R)-5-(aminomethyl)-4-hydroxy-3-methoxyoxolan-2-yl]oxy}-1-carboxy-2-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]ethyl]amino}propyl)-C-hydroxycarbonimidoyl]-2-[(13-carbamimidamidotridecanoyl)oxy]-3-methylbutyl]-C-hydroxycarbonimidoyl}[(4S)-2-imino-1,3-diazinan-4-yl]methyl]-(C-hydroxycarbonimidoyl)amino}-3-methylbutanoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0004308 (Muraymycin A3)Mrv1652307012117513D 174177 0 0 0 0 999 V2000 1.0095 -2.5540 -6.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7321 -2.4867 -4.6655 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8648 -2.0747 -3.9482 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4562 -0.8536 -3.1076 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5218 -0.1349 -2.7124 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6289 1.1876 -3.1661 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7564 2.1600 -2.0710 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5782 2.1014 -1.1970 N 0 0 1 0 0 0 0 0 0 0 0 0 0.3494 2.4054 -1.8165 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8363 2.3868 -0.8719 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9890 1.0478 -0.1980 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1839 1.0351 0.6468 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5403 -0.0928 1.4122 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7744 -1.0989 1.3577 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7822 -0.0659 2.2313 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2836 -1.4629 2.0731 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0266 -1.7253 0.9145 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1966 -0.7364 0.0993 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6491 -2.9764 0.4721 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4328 -3.2013 -0.9423 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3787 -2.9577 -1.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5209 -2.5157 -1.6577 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0750 -3.1951 -3.3198 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0406 -2.9298 -4.3575 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.3333 -4.0985 -5.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8153 -5.2325 -5.0775 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2599 -3.9201 -6.2328 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5560 -1.7926 -5.2503 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2476 -2.0968 -5.9187 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4299 -0.5103 -4.4375 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3544 -4.1151 1.3586 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0088 -5.4089 0.8455 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.5090 -5.2718 0.8633 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.0132 -4.4386 1.9025 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3284 -3.7951 2.7753 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9262 -2.9839 3.7801 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8954 -3.9197 2.6986 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6159 0.2643 3.6629 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6573 -0.5411 4.3118 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0039 -1.4954 5.2433 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1995 -1.7046 5.5657 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9445 -2.3325 5.9129 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6322 -1.5611 5.7576 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5261 -2.2949 6.3435 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7699 -1.4615 6.2032 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1179 -1.0908 4.8010 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3953 -0.2377 4.8449 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7689 0.2087 3.4558 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0105 1.0546 3.4916 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8597 2.2753 4.3458 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7374 3.1879 3.9201 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7276 4.3713 4.8639 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6460 5.3641 4.5737 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7013 5.9421 3.2664 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6333 6.0307 2.5621 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3960 5.5546 3.0796 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6049 6.5914 1.2599 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5166 1.7035 4.0296 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3828 2.4689 3.4544 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8658 2.3322 3.7081 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9643 3.5744 -2.3886 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1660 4.4917 -1.9916 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0286 4.0673 -3.1332 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7533 1.1079 -4.1655 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1067 2.2371 -4.8152 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4657 2.0499 -5.1744 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0459 3.2195 -5.7231 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4435 3.7090 -6.8478 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9513 4.8500 -7.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0614 5.4812 -6.9001 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5366 6.5204 -7.4315 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6240 4.9730 -5.7994 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1053 3.8445 -5.2242 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6421 3.3832 -4.1992 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0377 1.5148 -3.9182 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2264 0.7877 -4.0895 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9774 0.4495 -3.5731 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2997 -0.7447 -4.2160 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7977 -1.4727 -2.0679 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5944 -2.4976 -1.6458 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6233 -2.0155 -0.6474 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8971 -1.4443 0.4695 N 0 0 2 0 0 0 0 0 0 0 0 0 2.1887 -3.0830 -2.8725 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6218 -4.3314 -3.1289 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1272 -2.8790 -6.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8985 -3.2155 -6.2235 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2874 -1.5580 -6.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7328 -1.8845 -4.5808 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7505 -0.3080 -3.7841 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7183 1.3928 -3.7633 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6070 1.9062 -1.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5818 1.3019 -0.5695 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1138 1.5877 -2.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2910 3.3272 -2.4073 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7617 2.5411 -1.4802 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7926 3.1568 -0.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0923 0.7611 0.4002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1459 0.2877 -0.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7952 1.8771 0.6756 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4634 0.6112 1.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0402 -2.1195 2.8175 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7834 -2.7838 0.5757 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4888 -3.5782 -1.2004 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1380 -3.5703 -3.6071 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0001 -2.5870 -3.9082 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9894 -3.8945 -7.2089 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3139 -1.6303 -6.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0064 -3.1856 -5.9558 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2645 -1.7544 -6.9846 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4184 -1.5243 -5.4446 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4873 -0.5911 -3.8503 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4234 0.3840 -5.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3122 -0.4668 -3.7582 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2847 -4.3013 1.4375 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5886 -5.6661 -0.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7244 -6.1966 1.5741 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8096 -4.8031 -0.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9856 -6.2831 0.9407 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8910 -1.9512 3.6636 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3706 -3.4456 4.5818 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3516 -3.8768 3.5547 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6092 -0.0764 4.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8972 -3.3543 5.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1428 -2.3865 6.9998 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4836 -1.2748 4.6944 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7575 -0.6158 6.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3266 -2.3598 7.4529 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6417 -3.3335 6.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6723 -1.9961 6.6276 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6594 -0.5463 6.8177 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4175 -1.9880 4.1867 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3243 -0.5842 4.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2170 -0.8729 5.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2016 0.5952 5.5247 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9323 0.7340 2.9484 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9876 -0.6937 2.8312 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3498 1.3144 2.4669 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8161 0.4261 3.9266 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8007 2.8678 4.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7139 2.0390 5.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7787 2.6353 4.0912 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8134 3.5250 2.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7196 4.8796 4.8541 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5727 4.0015 5.8992 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7977 6.2079 5.3102 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6353 4.9702 4.8016 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1054 6.0108 3.8489 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0129 4.6868 2.6114 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9008 7.3094 1.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2926 6.2737 0.5591 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4519 1.7582 5.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9781 3.1519 4.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6773 3.1627 2.6388 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5452 1.8036 3.2248 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0097 2.5479 2.6518 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0060 3.2752 4.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6568 1.6440 4.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9928 4.8622 -3.7422 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3877 0.3830 -4.9655 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4350 1.1892 -5.9075 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5815 3.2380 -7.2945 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5181 5.2800 -8.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4663 5.4050 -5.3392 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0360 2.1837 -3.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3806 0.7106 -5.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9082 0.2635 -2.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8509 -1.2892 -3.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9425 -3.2778 -1.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0601 -2.9789 -0.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3921 -1.3891 -1.0749 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4252 -0.6588 0.9014 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6540 -2.1339 1.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2957 -3.1668 -2.7304 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9484 -4.9340 -2.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 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 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 24 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 19 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 15 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 45 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 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 2 3 0 0 0 55 56 1 0 0 0 0 55 57 1 0 0 0 0 38 58 1 0 0 0 0 58 59 1 0 0 0 0 58 60 1 0 0 0 0 7 61 1 0 0 0 0 61 62 2 0 0 0 0 61 63 1 0 0 0 0 6 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 2 0 0 0 0 69 70 1 0 0 0 0 70 71 2 0 0 0 0 70 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 2 0 0 0 0 66 75 1 0 0 0 0 75 76 1 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 4 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 80 83 1 0 0 0 0 83 84 1 0 0 0 0 83 3 1 0 0 0 0 37 31 1 0 0 0 0 77 64 1 0 0 0 0 73 67 1 0 0 0 0 1 85 1 0 0 0 0 1 86 1 0 0 0 0 1 87 1 0 0 0 0 3 88 1 6 0 0 0 4 89 1 6 0 0 0 6 90 1 6 0 0 0 7 91 1 1 0 0 0 8 92 1 0 0 0 0 9 93 1 0 0 0 0 9 94 1 0 0 0 0 10 95 1 0 0 0 0 10 96 1 0 0 0 0 11 97 1 0 0 0 0 11 98 1 0 0 0 0 12 99 1 0 0 0 0 15100 1 6 0 0 0 16101 1 0 0 0 0 19102 1 6 0 0 0 20103 1 0 0 0 0 23104 1 0 0 0 0 24105 1 1 0 0 0 27106 1 0 0 0 0 28107 1 6 0 0 0 29108 1 0 0 0 0 29109 1 0 0 0 0 29110 1 0 0 0 0 30111 1 0 0 0 0 30112 1 0 0 0 0 30113 1 0 0 0 0 31114 1 1 0 0 0 32115 1 0 0 0 0 32116 1 0 0 0 0 33117 1 0 0 0 0 33118 1 0 0 0 0 36119 1 0 0 0 0 36120 1 0 0 0 0 37121 1 0 0 0 0 38122 1 1 0 0 0 42123 1 0 0 0 0 42124 1 0 0 0 0 43125 1 0 0 0 0 43126 1 0 0 0 0 44127 1 0 0 0 0 44128 1 0 0 0 0 45129 1 0 0 0 0 45130 1 0 0 0 0 46131 1 0 0 0 0 46132 1 0 0 0 0 47133 1 0 0 0 0 47134 1 0 0 0 0 48135 1 0 0 0 0 48136 1 0 0 0 0 49137 1 0 0 0 0 49138 1 0 0 0 0 50139 1 0 0 0 0 50140 1 0 0 0 0 51141 1 0 0 0 0 51142 1 0 0 0 0 52143 1 0 0 0 0 52144 1 0 0 0 0 53145 1 0 0 0 0 53146 1 0 0 0 0 56147 1 0 0 0 0 56148 1 0 0 0 0 57149 1 0 0 0 0 57150 1 0 0 0 0 58151 1 1 0 0 0 59152 1 0 0 0 0 59153 1 0 0 0 0 59154 1 0 0 0 0 60155 1 0 0 0 0 60156 1 0 0 0 0 60157 1 0 0 0 0 63158 1 0 0 0 0 64159 1 6 0 0 0 66160 1 6 0 0 0 68161 1 0 0 0 0 69162 1 0 0 0 0 72163 1 0 0 0 0 75164 1 1 0 0 0 76165 1 0 0 0 0 77166 1 1 0 0 0 78167 1 0 0 0 0 80168 1 1 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 83173 1 1 0 0 0 84174 1 0 0 0 0 M END 3D MOL for NP0004308 (Muraymycin A3)RDKit 3D 174177 0 0 0 0 0 0 0 0999 V2000 1.0095 -2.5540 -6.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7321 -2.4867 -4.6655 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8648 -2.0747 -3.9482 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4562 -0.8536 -3.1076 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5218 -0.1349 -2.7124 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6289 1.1876 -3.1661 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7564 2.1600 -2.0710 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5782 2.1014 -1.1970 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3494 2.4054 -1.8165 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8363 2.3868 -0.8719 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9890 1.0478 -0.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1839 1.0351 0.6468 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5403 -0.0928 1.4122 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7744 -1.0989 1.3577 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7822 -0.0659 2.2313 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2836 -1.4629 2.0731 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0266 -1.7253 0.9145 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1966 -0.7364 0.0993 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6491 -2.9764 0.4721 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4328 -3.2013 -0.9423 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3787 -2.9577 -1.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5209 -2.5157 -1.6577 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0750 -3.1951 -3.3198 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0406 -2.9298 -4.3575 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.3333 -4.0985 -5.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8153 -5.2325 -5.0775 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2599 -3.9201 -6.2328 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5560 -1.7926 -5.2503 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2476 -2.0968 -5.9187 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4299 -0.5103 -4.4375 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3544 -4.1151 1.3586 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0088 -5.4089 0.8455 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5090 -5.2718 0.8633 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0132 -4.4386 1.9025 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3284 -3.7951 2.7753 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9262 -2.9839 3.7801 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8954 -3.9197 2.6986 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6159 0.2643 3.6629 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6573 -0.5411 4.3118 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0039 -1.4954 5.2433 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1995 -1.7046 5.5657 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9445 -2.3325 5.9129 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6322 -1.5611 5.7576 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5261 -2.2949 6.3435 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7699 -1.4615 6.2032 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1179 -1.0908 4.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3953 -0.2377 4.8449 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7689 0.2087 3.4558 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0105 1.0546 3.4916 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8597 2.2753 4.3458 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7374 3.1879 3.9201 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7276 4.3713 4.8639 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6460 5.3641 4.5737 C 0 0 0 0 0 0 0 0 0 0 0 0 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-5.4446 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4873 -0.5911 -3.8503 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4234 0.3840 -5.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3122 -0.4668 -3.7582 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2847 -4.3013 1.4375 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5886 -5.6661 -0.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7244 -6.1966 1.5741 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8096 -4.8031 -0.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9856 -6.2831 0.9407 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8910 -1.9512 3.6636 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3706 -3.4456 4.5818 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3516 -3.8768 3.5547 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6092 -0.0764 4.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8972 -3.3543 5.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1428 -2.3865 6.9998 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4836 -1.2748 4.6944 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7575 -0.6158 6.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3266 -2.3598 7.4529 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6417 -3.3335 6.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6723 -1.9961 6.6276 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6594 -0.5463 6.8177 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4175 -1.9880 4.1867 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3243 -0.5842 4.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2170 -0.8729 5.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2016 0.5952 5.5247 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9323 0.7340 2.9484 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9876 -0.6937 2.8312 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3498 1.3144 2.4669 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8161 0.4261 3.9266 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8007 2.8678 4.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7139 2.0390 5.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7787 2.6353 4.0912 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8134 3.5250 2.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7196 4.8796 4.8541 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5727 4.0015 5.8992 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7977 6.2079 5.3102 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6353 4.9702 4.8016 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1054 6.0108 3.8489 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0129 4.6868 2.6114 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9008 7.3094 1.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2926 6.2737 0.5591 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4519 1.7582 5.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9781 3.1519 4.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6773 3.1627 2.6388 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5452 1.8036 3.2248 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0097 2.5479 2.6518 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0060 3.2752 4.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6568 1.6440 4.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9928 4.8622 -3.7422 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3877 0.3830 -4.9655 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4350 1.1892 -5.9075 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5815 3.2380 -7.2945 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5181 5.2800 -8.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4663 5.4050 -5.3392 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0360 2.1837 -3.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3806 0.7106 -5.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9082 0.2635 -2.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8509 -1.2892 -3.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9425 -3.2778 -1.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0601 -2.9789 -0.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3921 -1.3891 -1.0749 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4252 -0.6588 0.9014 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6540 -2.1339 1.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2957 -3.1668 -2.7304 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9484 -4.9340 -2.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 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 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 24 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 19 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 15 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 45 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 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 2 3 0 0 0 55 56 1 0 0 0 0 55 57 1 0 0 0 0 38 58 1 0 0 0 0 58 59 1 0 0 0 0 58 60 1 0 0 0 0 7 61 1 0 0 0 0 61 62 2 0 0 0 0 61 63 1 0 0 0 0 6 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 2 0 0 0 0 69 70 1 0 0 0 0 70 71 2 0 0 0 0 70 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 2 0 0 0 0 66 75 1 0 0 0 0 75 76 1 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 4 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 80 83 1 0 0 0 0 83 84 1 0 0 0 0 83 3 1 0 0 0 0 37 31 1 0 0 0 0 77 64 1 0 0 0 0 73 67 1 0 0 0 0 1 85 1 0 0 0 0 1 86 1 0 0 0 0 1 87 1 0 0 0 0 3 88 1 6 0 0 0 4 89 1 6 0 0 0 6 90 1 6 0 0 0 7 91 1 1 0 0 0 8 92 1 0 0 0 0 9 93 1 0 0 0 0 9 94 1 0 0 0 0 10 95 1 0 0 0 0 10 96 1 0 0 0 0 11 97 1 0 0 0 0 11 98 1 0 0 0 0 12 99 1 0 0 0 0 15100 1 6 0 0 0 16101 1 0 0 0 0 19102 1 6 0 0 0 20103 1 0 0 0 0 23104 1 0 0 0 0 24105 1 1 0 0 0 27106 1 0 0 0 0 28107 1 6 0 0 0 29108 1 0 0 0 0 29109 1 0 0 0 0 29110 1 0 0 0 0 30111 1 0 0 0 0 30112 1 0 0 0 0 30113 1 0 0 0 0 31114 1 1 0 0 0 32115 1 0 0 0 0 32116 1 0 0 0 0 33117 1 0 0 0 0 33118 1 0 0 0 0 36119 1 0 0 0 0 36120 1 0 0 0 0 37121 1 0 0 0 0 38122 1 1 0 0 0 42123 1 0 0 0 0 42124 1 0 0 0 0 43125 1 0 0 0 0 43126 1 0 0 0 0 44127 1 0 0 0 0 44128 1 0 0 0 0 45129 1 0 0 0 0 45130 1 0 0 0 0 46131 1 0 0 0 0 46132 1 0 0 0 0 47133 1 0 0 0 0 47134 1 0 0 0 0 48135 1 0 0 0 0 48136 1 0 0 0 0 49137 1 0 0 0 0 49138 1 0 0 0 0 50139 1 0 0 0 0 50140 1 0 0 0 0 51141 1 0 0 0 0 51142 1 0 0 0 0 52143 1 0 0 0 0 52144 1 0 0 0 0 53145 1 0 0 0 0 53146 1 0 0 0 0 56147 1 0 0 0 0 56148 1 0 0 0 0 57149 1 0 0 0 0 57150 1 0 0 0 0 58151 1 1 0 0 0 59152 1 0 0 0 0 59153 1 0 0 0 0 59154 1 0 0 0 0 60155 1 0 0 0 0 60156 1 0 0 0 0 60157 1 0 0 0 0 63158 1 0 0 0 0 64159 1 6 0 0 0 66160 1 6 0 0 0 68161 1 0 0 0 0 69162 1 0 0 0 0 72163 1 0 0 0 0 75164 1 1 0 0 0 76165 1 0 0 0 0 77166 1 1 0 0 0 78167 1 0 0 0 0 80168 1 1 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 83173 1 1 0 0 0 84174 1 0 0 0 0 M END > <DATABASE_ID> NP0004308 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)[C@@]([H])(N([H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)N([H])[C@]([H])(C(=O)O[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])N([H])C(=NC([H])([H])C1([H])[H])N([H])[H])[C@@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[C@]1([H])O[C@]([H])(C([H])([H])N([H])[H])[C@@]([H])(O[H])[C@@]1([H])OC([H])([H])[H])[C@@]1([H])O[C@@]([H])(N2C([H])=C([H])C(=O)N([H])C2=O)[C@]([H])(O[H])[C@]1([H])O[H] > <INCHI_IDENTIFIER> InChI=1S/C52H90N14O18/c1-26(2)32(46(74)75)64-51(78)65-33(28-18-23-60-50(56)61-28)44(73)63-34(39(27(3)4)82-31(68)17-14-12-10-8-6-7-9-11-13-15-20-59-49(54)55)43(72)58-22-16-21-57-35(47(76)77)40(84-48-42(80-5)36(69)29(25-53)81-48)41-37(70)38(71)45(83-41)66-24-19-30(67)62-52(66)79/h19,24,26-29,32-42,45,48,57,69-71H,6-18,20-23,25,53H2,1-5H3,(H,58,72)(H,63,73)(H,74,75)(H,76,77)(H4,54,55,59)(H3,56,60,61)(H,62,67,79)(H2,64,65,78)/t28-,29+,32-,33-,34-,35-,36+,37-,38+,39-,40-,41-,42+,45+,48-/m0/s1 > <INCHI_KEY> AUKOLPAKZXZQFT-SDTQCLEHSA-N > <FORMULA> C52H90N14O18 > <MOLECULAR_WEIGHT> 1199.372 > <EXACT_MASS> 1198.655752114 > <JCHEM_ACCEPTOR_COUNT> 25 > <JCHEM_ATOM_COUNT> 174 > <JCHEM_AVERAGE_POLARIZABILITY> 123.87779962641949 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 16 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S)-2-({[(S)-[(4S)-2-amino-3,4,5,6-tetrahydropyrimidin-4-yl]({[(1S,2S)-1-[(3-{[(1S,2S)-2-{[(2S,3R,4R,5R)-5-(aminomethyl)-4-hydroxy-3-methoxyoxolan-2-yl]oxy}-1-carboxy-2-[(2S,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]amino}propyl)carbamoyl]-2-({13-[(diaminomethylidene)amino]tridecanoyl}oxy)-3-methylbutyl]carbamoyl})methyl]carbamoyl}amino)-3-methylbutanoic acid > <ALOGPS_LOGP> -0.64 > <JCHEM_LOGP> -6.2386078911199485 > <ALOGPS_LOGS> -3.89 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 2 > <JCHEM_PKA> 3.3064098905594377 > <JCHEM_PKA_STRONGEST_ACIDIC> 1.3744872864994129 > <JCHEM_PKA_STRONGEST_BASIC> 11.824385087758879 > <JCHEM_POLAR_SURFACE_AREA> 500.10999999999996 > <JCHEM_REFRACTIVITY> 293.36960000000005 > <JCHEM_ROTATABLE_BOND_COUNT> 38 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.56e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S)-2-({[(S)-[(4S)-2-amino-3,4,5,6-tetrahydropyrimidin-4-yl]({[(1S,2S)-1-[(3-{[(1S,2S)-2-{[(2S,3R,4R,5R)-5-(aminomethyl)-4-hydroxy-3-methoxyoxolan-2-yl]oxy}-1-carboxy-2-[(2S,3S,4R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]amino}propyl)carbamoyl]-2-({13-[(diaminomethylidene)amino]tridecanoyl}oxy)-3-methylbutyl]carbamoyl})methyl]carbamoyl}amino)-3-methylbutanoic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0004308 (Muraymycin A3)RDKit 3D 174177 0 0 0 0 0 0 0 0999 V2000 1.0095 -2.5540 -6.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7321 -2.4867 -4.6655 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8648 -2.0747 -3.9482 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4562 -0.8536 -3.1076 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5218 -0.1349 -2.7124 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6289 1.1876 -3.1661 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7564 2.1600 -2.0710 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5782 2.1014 -1.1970 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3494 2.4054 -1.8165 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8363 2.3868 -0.8719 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9890 1.0478 -0.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1839 1.0351 0.6468 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5403 -0.0928 1.4122 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7744 -1.0989 1.3577 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7822 -0.0659 2.2313 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2836 -1.4629 2.0731 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0266 -1.7253 0.9145 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1966 -0.7364 0.0993 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6491 -2.9764 0.4721 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4328 -3.2013 -0.9423 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3787 -2.9577 -1.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5209 -2.5157 -1.6577 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0750 -3.1951 -3.3198 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0406 -2.9298 -4.3575 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.3333 -4.0985 -5.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8153 -5.2325 -5.0775 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2599 -3.9201 -6.2328 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5560 -1.7926 -5.2503 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2476 -2.0968 -5.9187 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4299 -0.5103 -4.4375 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3544 -4.1151 1.3586 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0088 -5.4089 0.8455 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5090 -5.2718 0.8633 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0132 -4.4386 1.9025 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3284 -3.7951 2.7753 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9262 -2.9839 3.7801 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8954 -3.9197 2.6986 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6159 0.2643 3.6629 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6573 -0.5411 4.3118 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0039 -1.4954 5.2433 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1995 -1.7046 5.5657 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9445 -2.3325 5.9129 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6322 -1.5611 5.7576 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5261 -2.2949 6.3435 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7699 -1.4615 6.2032 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1179 -1.0908 4.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3953 -0.2377 4.8449 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7689 0.2087 3.4558 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0105 1.0546 3.4916 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8597 2.2753 4.3458 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7374 3.1879 3.9201 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7276 4.3713 4.8639 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6460 5.3641 4.5737 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7013 5.9421 3.2664 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6333 6.0307 2.5621 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3960 5.5546 3.0796 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6049 6.5914 1.2599 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5166 1.7035 4.0296 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3828 2.4689 3.4544 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8658 2.3322 3.7081 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9643 3.5744 -2.3886 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1660 4.4917 -1.9916 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0286 4.0673 -3.1332 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7533 1.1079 -4.1655 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1067 2.2371 -4.8152 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4657 2.0499 -5.1744 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0459 3.2195 -5.7231 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4435 3.7090 -6.8478 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9513 4.8500 -7.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0614 5.4812 -6.9001 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5366 6.5204 -7.4315 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6240 4.9730 -5.7994 N 0 0 0 0 0 0 0 0 0 0 0 0 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HETATM 4 C UNK 0 1.456 -0.854 -3.108 0.00 0.00 C+0 HETATM 5 O UNK 0 2.522 -0.135 -2.712 0.00 0.00 O+0 HETATM 6 C UNK 0 2.629 1.188 -3.166 0.00 0.00 C+0 HETATM 7 C UNK 0 2.756 2.160 -2.071 0.00 0.00 C+0 HETATM 8 N UNK 0 1.578 2.101 -1.197 0.00 0.00 N+0 HETATM 9 C UNK 0 0.349 2.405 -1.817 0.00 0.00 C+0 HETATM 10 C UNK 0 -0.836 2.387 -0.872 0.00 0.00 C+0 HETATM 11 C UNK 0 -0.989 1.048 -0.198 0.00 0.00 C+0 HETATM 12 N UNK 0 -2.184 1.035 0.647 0.00 0.00 N+0 HETATM 13 C UNK 0 -2.540 -0.093 1.412 0.00 0.00 C+0 HETATM 14 O UNK 0 -1.774 -1.099 1.358 0.00 0.00 O+0 HETATM 15 C UNK 0 -3.782 -0.066 2.231 0.00 0.00 C+0 HETATM 16 N UNK 0 -4.284 -1.463 2.073 0.00 0.00 N+0 HETATM 17 C UNK 0 -5.027 -1.725 0.915 0.00 0.00 C+0 HETATM 18 O UNK 0 -5.197 -0.736 0.099 0.00 0.00 O+0 HETATM 19 C UNK 0 -5.649 -2.976 0.472 0.00 0.00 C+0 HETATM 20 N UNK 0 -5.433 -3.201 -0.942 0.00 0.00 N+0 HETATM 21 C UNK 0 -6.379 -2.958 -1.963 0.00 0.00 C+0 HETATM 22 O UNK 0 -7.521 -2.516 -1.658 0.00 0.00 O+0 HETATM 23 N UNK 0 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-1.944 -2.333 5.913 0.00 0.00 C+0 HETATM 43 C UNK 0 -0.632 -1.561 5.758 0.00 0.00 C+0 HETATM 44 C UNK 0 0.526 -2.295 6.343 0.00 0.00 C+0 HETATM 45 C UNK 0 1.770 -1.462 6.203 0.00 0.00 C+0 HETATM 46 C UNK 0 2.118 -1.091 4.801 0.00 0.00 C+0 HETATM 47 C UNK 0 3.395 -0.238 4.845 0.00 0.00 C+0 HETATM 48 C UNK 0 3.769 0.209 3.456 0.00 0.00 C+0 HETATM 49 C UNK 0 5.011 1.055 3.492 0.00 0.00 C+0 HETATM 50 C UNK 0 4.860 2.275 4.346 0.00 0.00 C+0 HETATM 51 C UNK 0 3.737 3.188 3.920 0.00 0.00 C+0 HETATM 52 C UNK 0 3.728 4.371 4.864 0.00 0.00 C+0 HETATM 53 C UNK 0 2.646 5.364 4.574 0.00 0.00 C+0 HETATM 54 N UNK 0 2.701 5.942 3.266 0.00 0.00 N+0 HETATM 55 C UNK 0 1.633 6.031 2.562 0.00 0.00 C+0 HETATM 56 N UNK 0 0.396 5.555 3.080 0.00 0.00 N+0 HETATM 57 N UNK 0 1.605 6.591 1.260 0.00 0.00 N+0 HETATM 58 C UNK 0 -3.517 1.704 4.030 0.00 0.00 C+0 HETATM 59 C UNK 0 -2.383 2.469 3.454 0.00 0.00 C+0 HETATM 60 C UNK 0 -4.866 2.332 3.708 0.00 0.00 C+0 HETATM 61 C UNK 0 2.964 3.574 -2.389 0.00 0.00 C+0 HETATM 62 O UNK 0 2.166 4.492 -1.992 0.00 0.00 O+0 HETATM 63 O UNK 0 4.029 4.067 -3.133 0.00 0.00 O+0 HETATM 64 C UNK 0 3.753 1.108 -4.165 0.00 0.00 C+0 HETATM 65 O UNK 0 4.107 2.237 -4.815 0.00 0.00 O+0 HETATM 66 C UNK 0 5.466 2.050 -5.174 0.00 0.00 C+0 HETATM 67 N UNK 0 6.046 3.220 -5.723 0.00 0.00 N+0 HETATM 68 C UNK 0 5.444 3.709 -6.848 0.00 0.00 C+0 HETATM 69 C UNK 0 5.951 4.850 -7.446 0.00 0.00 C+0 HETATM 70 C UNK 0 7.061 5.481 -6.900 0.00 0.00 C+0 HETATM 71 O UNK 0 7.537 6.520 -7.431 0.00 0.00 O+0 HETATM 72 N UNK 0 7.624 4.973 -5.799 0.00 0.00 N+0 HETATM 73 C UNK 0 7.105 3.845 -5.224 0.00 0.00 C+0 HETATM 74 O UNK 0 7.642 3.383 -4.199 0.00 0.00 O+0 HETATM 75 C UNK 0 6.038 1.515 -3.918 0.00 0.00 C+0 HETATM 76 O UNK 0 7.226 0.788 -4.090 0.00 0.00 O+0 HETATM 77 C UNK 0 4.977 0.450 -3.573 0.00 0.00 C+0 HETATM 78 O UNK 0 5.300 -0.745 -4.216 0.00 0.00 O+0 HETATM 79 O UNK 0 0.798 -1.473 -2.068 0.00 0.00 O+0 HETATM 80 C UNK 0 1.594 -2.498 -1.646 0.00 0.00 C+0 HETATM 81 C UNK 0 2.623 -2.015 -0.647 0.00 0.00 C+0 HETATM 82 N UNK 0 1.897 -1.444 0.470 0.00 0.00 N+0 HETATM 83 C UNK 0 2.189 -3.083 -2.873 0.00 0.00 C+0 HETATM 84 O UNK 0 1.622 -4.331 -3.129 0.00 0.00 O+0 HETATM 85 H UNK 0 0.127 -2.879 -6.610 0.00 0.00 H+0 HETATM 86 H UNK 0 1.899 -3.216 -6.223 0.00 0.00 H+0 HETATM 87 H UNK 0 1.287 -1.558 -6.420 0.00 0.00 H+0 HETATM 88 H UNK 0 2.733 -1.885 -4.581 0.00 0.00 H+0 HETATM 89 H UNK 0 0.751 -0.308 -3.784 0.00 0.00 H+0 HETATM 90 H UNK 0 1.718 1.393 -3.763 0.00 0.00 H+0 HETATM 91 H UNK 0 3.607 1.906 -1.363 0.00 0.00 H+0 HETATM 92 H UNK 0 1.582 1.302 -0.570 0.00 0.00 H+0 HETATM 93 H UNK 0 0.114 1.588 -2.561 0.00 0.00 H+0 HETATM 94 H UNK 0 0.291 3.327 -2.407 0.00 0.00 H+0 HETATM 95 H UNK 0 -1.762 2.541 -1.480 0.00 0.00 H+0 HETATM 96 H UNK 0 -0.793 3.157 -0.089 0.00 0.00 H+0 HETATM 97 H UNK 0 -0.092 0.761 0.400 0.00 0.00 H+0 HETATM 98 H UNK 0 -1.146 0.288 -0.989 0.00 0.00 H+0 HETATM 99 H UNK 0 -2.795 1.877 0.676 0.00 0.00 H+0 HETATM 100 H UNK 0 -4.463 0.611 1.716 0.00 0.00 H+0 HETATM 101 H UNK 0 -4.040 -2.119 2.817 0.00 0.00 H+0 HETATM 102 H UNK 0 -6.783 -2.784 0.576 0.00 0.00 H+0 HETATM 103 H UNK 0 -4.489 -3.578 -1.200 0.00 0.00 H+0 HETATM 104 H UNK 0 -5.138 -3.570 -3.607 0.00 0.00 H+0 HETATM 105 H UNK 0 -8.000 -2.587 -3.908 0.00 0.00 H+0 HETATM 106 H UNK 0 -7.989 -3.894 -7.209 0.00 0.00 H+0 HETATM 107 H UNK 0 -7.314 -1.630 -6.030 0.00 0.00 H+0 HETATM 108 H UNK 0 -5.006 -3.186 -5.956 0.00 0.00 H+0 HETATM 109 H UNK 0 -5.264 -1.754 -6.985 0.00 0.00 H+0 HETATM 110 H UNK 0 -4.418 -1.524 -5.445 0.00 0.00 H+0 HETATM 111 H UNK 0 -5.487 -0.591 -3.850 0.00 0.00 H+0 HETATM 112 H UNK 0 -6.423 0.384 -5.089 0.00 0.00 H+0 HETATM 113 H UNK 0 -7.312 -0.467 -3.758 0.00 0.00 H+0 HETATM 114 H UNK 0 -4.285 -4.301 1.438 0.00 0.00 H+0 HETATM 115 H UNK 0 -5.589 -5.666 -0.123 0.00 0.00 H+0 HETATM 116 H UNK 0 -5.724 -6.197 1.574 0.00 0.00 H+0 HETATM 117 H UNK 0 -7.810 -4.803 -0.107 0.00 0.00 H+0 HETATM 118 H UNK 0 -7.986 -6.283 0.941 0.00 0.00 H+0 HETATM 119 H UNK 0 -7.891 -1.951 3.664 0.00 0.00 H+0 HETATM 120 H UNK 0 -8.371 -3.446 4.582 0.00 0.00 H+0 HETATM 121 H UNK 0 -5.352 -3.877 3.555 0.00 0.00 H+0 HETATM 122 H UNK 0 -4.609 -0.076 4.144 0.00 0.00 H+0 HETATM 123 H UNK 0 -1.897 -3.354 5.526 0.00 0.00 H+0 HETATM 124 H UNK 0 -2.143 -2.386 7.000 0.00 0.00 H+0 HETATM 125 H UNK 0 -0.484 -1.275 4.694 0.00 0.00 H+0 HETATM 126 H UNK 0 -0.758 -0.616 6.317 0.00 0.00 H+0 HETATM 127 H UNK 0 0.327 -2.360 7.453 0.00 0.00 H+0 HETATM 128 H UNK 0 0.642 -3.333 6.008 0.00 0.00 H+0 HETATM 129 H UNK 0 2.672 -1.996 6.628 0.00 0.00 H+0 HETATM 130 H UNK 0 1.659 -0.546 6.818 0.00 0.00 H+0 HETATM 131 H UNK 0 2.418 -1.988 4.187 0.00 0.00 H+0 HETATM 132 H UNK 0 1.324 -0.584 4.258 0.00 0.00 H+0 HETATM 133 H UNK 0 4.217 -0.873 5.235 0.00 0.00 H+0 HETATM 134 H UNK 0 3.202 0.595 5.525 0.00 0.00 H+0 HETATM 135 H UNK 0 2.932 0.734 2.948 0.00 0.00 H+0 HETATM 136 H UNK 0 3.988 -0.694 2.831 0.00 0.00 H+0 HETATM 137 H UNK 0 5.350 1.314 2.467 0.00 0.00 H+0 HETATM 138 H UNK 0 5.816 0.426 3.927 0.00 0.00 H+0 HETATM 139 H UNK 0 5.801 2.868 4.274 0.00 0.00 H+0 HETATM 140 H UNK 0 4.714 2.039 5.410 0.00 0.00 H+0 HETATM 141 H UNK 0 2.779 2.635 4.091 0.00 0.00 H+0 HETATM 142 H UNK 0 3.813 3.525 2.869 0.00 0.00 H+0 HETATM 143 H UNK 0 4.720 4.880 4.854 0.00 0.00 H+0 HETATM 144 H UNK 0 3.573 4.002 5.899 0.00 0.00 H+0 HETATM 145 H UNK 0 2.798 6.208 5.310 0.00 0.00 H+0 HETATM 146 H UNK 0 1.635 4.970 4.802 0.00 0.00 H+0 HETATM 147 H UNK 0 -0.105 6.011 3.849 0.00 0.00 H+0 HETATM 148 H UNK 0 0.013 4.687 2.611 0.00 0.00 H+0 HETATM 149 H UNK 0 0.901 7.309 1.032 0.00 0.00 H+0 HETATM 150 H UNK 0 2.293 6.274 0.559 0.00 0.00 H+0 HETATM 151 H UNK 0 -3.452 1.758 5.156 0.00 0.00 H+0 HETATM 152 H UNK 0 -1.978 3.152 4.270 0.00 0.00 H+0 HETATM 153 H UNK 0 -2.677 3.163 2.639 0.00 0.00 H+0 HETATM 154 H UNK 0 -1.545 1.804 3.225 0.00 0.00 H+0 HETATM 155 H UNK 0 -5.010 2.548 2.652 0.00 0.00 H+0 HETATM 156 H UNK 0 -5.006 3.275 4.288 0.00 0.00 H+0 HETATM 157 H UNK 0 -5.657 1.644 4.054 0.00 0.00 H+0 HETATM 158 H UNK 0 3.993 4.862 -3.742 0.00 0.00 H+0 HETATM 159 H UNK 0 3.388 0.383 -4.965 0.00 0.00 H+0 HETATM 160 H UNK 0 5.435 1.189 -5.907 0.00 0.00 H+0 HETATM 161 H UNK 0 4.582 3.238 -7.295 0.00 0.00 H+0 HETATM 162 H UNK 0 5.518 5.280 -8.336 0.00 0.00 H+0 HETATM 163 H UNK 0 8.466 5.405 -5.339 0.00 0.00 H+0 HETATM 164 H UNK 0 6.036 2.184 -3.058 0.00 0.00 H+0 HETATM 165 H UNK 0 7.381 0.711 -5.066 0.00 0.00 H+0 HETATM 166 H UNK 0 4.908 0.264 -2.499 0.00 0.00 H+0 HETATM 167 H UNK 0 5.851 -1.289 -3.625 0.00 0.00 H+0 HETATM 168 H UNK 0 0.943 -3.278 -1.155 0.00 0.00 H+0 HETATM 169 H UNK 0 3.060 -2.979 -0.222 0.00 0.00 H+0 HETATM 170 H UNK 0 3.392 -1.389 -1.075 0.00 0.00 H+0 HETATM 171 H UNK 0 2.425 -0.659 0.901 0.00 0.00 H+0 HETATM 172 H UNK 0 1.654 -2.134 1.183 0.00 0.00 H+0 HETATM 173 H UNK 0 3.296 -3.167 -2.730 0.00 0.00 H+0 HETATM 174 H UNK 0 1.948 -4.934 -2.432 0.00 0.00 H+0 CONECT 1 2 85 86 87 CONECT 2 1 3 CONECT 3 2 4 83 88 CONECT 4 3 5 79 89 CONECT 5 4 6 CONECT 6 5 7 64 90 CONECT 7 6 8 61 91 CONECT 8 7 9 92 CONECT 9 8 10 93 94 CONECT 10 9 11 95 96 CONECT 11 10 12 97 98 CONECT 12 11 13 99 CONECT 13 12 14 15 CONECT 14 13 CONECT 15 13 16 38 100 CONECT 16 15 17 101 CONECT 17 16 18 19 CONECT 18 17 CONECT 19 17 20 31 102 CONECT 20 19 21 103 CONECT 21 20 22 23 CONECT 22 21 CONECT 23 21 24 104 CONECT 24 23 25 28 105 CONECT 25 24 26 27 CONECT 26 25 CONECT 27 25 106 CONECT 28 24 29 30 107 CONECT 29 28 108 109 110 CONECT 30 28 111 112 113 CONECT 31 19 32 37 114 CONECT 32 31 33 115 116 CONECT 33 32 34 117 118 CONECT 34 33 35 CONECT 35 34 36 37 CONECT 36 35 119 120 CONECT 37 35 31 121 CONECT 38 15 39 58 122 CONECT 39 38 40 CONECT 40 39 41 42 CONECT 41 40 CONECT 42 40 43 123 124 CONECT 43 42 44 125 126 CONECT 44 43 45 127 128 CONECT 45 44 46 129 130 CONECT 46 45 47 131 132 CONECT 47 46 48 133 134 CONECT 48 47 49 135 136 CONECT 49 48 50 137 138 CONECT 50 49 51 139 140 CONECT 51 50 52 141 142 CONECT 52 51 53 143 144 CONECT 53 52 54 145 146 CONECT 54 53 55 CONECT 55 54 56 57 CONECT 56 55 147 148 CONECT 57 55 149 150 CONECT 58 38 59 60 151 CONECT 59 58 152 153 154 CONECT 60 58 155 156 157 CONECT 61 7 62 63 CONECT 62 61 CONECT 63 61 158 CONECT 64 6 65 77 159 CONECT 65 64 66 CONECT 66 65 67 75 160 CONECT 67 66 68 73 CONECT 68 67 69 161 CONECT 69 68 70 162 CONECT 70 69 71 72 CONECT 71 70 CONECT 72 70 73 163 CONECT 73 72 74 67 CONECT 74 73 CONECT 75 66 76 77 164 CONECT 76 75 165 CONECT 77 75 78 64 166 CONECT 78 77 167 CONECT 79 4 80 CONECT 80 79 81 83 168 CONECT 81 80 82 169 170 CONECT 82 81 171 172 CONECT 83 80 84 3 173 CONECT 84 83 174 CONECT 85 1 CONECT 86 1 CONECT 87 1 CONECT 88 3 CONECT 89 4 CONECT 90 6 CONECT 91 7 CONECT 92 8 CONECT 93 9 CONECT 94 9 CONECT 95 10 CONECT 96 10 CONECT 97 11 CONECT 98 11 CONECT 99 12 CONECT 100 15 CONECT 101 16 CONECT 102 19 CONECT 103 20 CONECT 104 23 CONECT 105 24 CONECT 106 27 CONECT 107 28 CONECT 108 29 CONECT 109 29 CONECT 110 29 CONECT 111 30 CONECT 112 30 CONECT 113 30 CONECT 114 31 CONECT 115 32 CONECT 116 32 CONECT 117 33 CONECT 118 33 CONECT 119 36 CONECT 120 36 CONECT 121 37 CONECT 122 38 CONECT 123 42 CONECT 124 42 CONECT 125 43 CONECT 126 43 CONECT 127 44 CONECT 128 44 CONECT 129 45 CONECT 130 45 CONECT 131 46 CONECT 132 46 CONECT 133 47 CONECT 134 47 CONECT 135 48 CONECT 136 48 CONECT 137 49 CONECT 138 49 CONECT 139 50 CONECT 140 50 CONECT 141 51 CONECT 142 51 CONECT 143 52 CONECT 144 52 CONECT 145 53 CONECT 146 53 CONECT 147 56 CONECT 148 56 CONECT 149 57 CONECT 150 57 CONECT 151 58 CONECT 152 59 CONECT 153 59 CONECT 154 59 CONECT 155 60 CONECT 156 60 CONECT 157 60 CONECT 158 63 CONECT 159 64 CONECT 160 66 CONECT 161 68 CONECT 162 69 CONECT 163 72 CONECT 164 75 CONECT 165 76 CONECT 166 77 CONECT 167 78 CONECT 168 80 CONECT 169 81 CONECT 170 81 CONECT 171 82 CONECT 172 82 CONECT 173 83 CONECT 174 84 MASTER 0 0 0 0 0 0 0 0 174 0 354 0 END SMILES for NP0004308 (Muraymycin A3)[H]OC(=O)[C@@]([H])(N([H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)N([H])[C@]([H])(C(=O)O[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])N([H])C(=NC([H])([H])C1([H])[H])N([H])[H])[C@@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[C@]1([H])O[C@]([H])(C([H])([H])N([H])[H])[C@@]([H])(O[H])[C@@]1([H])OC([H])([H])[H])[C@@]1([H])O[C@@]([H])(N2C([H])=C([H])C(=O)N([H])C2=O)[C@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0004308 (Muraymycin A3)InChI=1S/C52H90N14O18/c1-26(2)32(46(74)75)64-51(78)65-33(28-18-23-60-50(56)61-28)44(73)63-34(39(27(3)4)82-31(68)17-14-12-10-8-6-7-9-11-13-15-20-59-49(54)55)43(72)58-22-16-21-57-35(47(76)77)40(84-48-42(80-5)36(69)29(25-53)81-48)41-37(70)38(71)45(83-41)66-24-19-30(67)62-52(66)79/h19,24,26-29,32-42,45,48,57,69-71H,6-18,20-23,25,53H2,1-5H3,(H,58,72)(H,63,73)(H,74,75)(H,76,77)(H4,54,55,59)(H3,56,60,61)(H,62,67,79)(H2,64,65,78)/t28-,29+,32-,33-,34-,35-,36+,37-,38+,39-,40-,41-,42+,45+,48-/m0/s1 3D Structure for NP0004308 (Muraymycin A3) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C52H90N14O18 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1199.3720 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1198.65575 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S)-2-({[(S)-[(4S)-2-amino-3,4,5,6-tetrahydropyrimidin-4-yl]({[(1S,2S)-1-[(3-{[(1S,2S)-2-{[(2S,3R,4R,5R)-5-(aminomethyl)-4-hydroxy-3-methoxyoxolan-2-yl]oxy}-1-carboxy-2-[(2S,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]amino}propyl)carbamoyl]-2-({13-[(diaminomethylidene)amino]tridecanoyl}oxy)-3-methylbutyl]carbamoyl})methyl]carbamoyl}amino)-3-methylbutanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S)-2-({[(S)-[(4S)-2-amino-3,4,5,6-tetrahydropyrimidin-4-yl]({[(1S,2S)-1-[(3-{[(1S,2S)-2-{[(2S,3R,4R,5R)-5-(aminomethyl)-4-hydroxy-3-methoxyoxolan-2-yl]oxy}-1-carboxy-2-[(2S,3S,4R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]amino}propyl)carbamoyl]-2-({13-[(diaminomethylidene)amino]tridecanoyl}oxy)-3-methylbutyl]carbamoyl})methyl]carbamoyl}amino)-3-methylbutanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CO[C@@H]1[C@H](O)[C@@H](CN)O[C@H]1O[C@@H]([C@H](NCCCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)N[C@@H](C(C)C)C(O)=O)[C@@H]1CCN=C(N)N1)[C@@H](OC(=O)CCCCCCCCCCCCN=C(N)N)C(C)C)C(O)=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=O)NC1=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C52H90N14O18/c1-26(2)32(46(74)75)64-51(78)65-33(28-18-23-60-50(56)61-28)44(73)63-34(39(27(3)4)82-31(68)17-14-12-10-8-6-7-9-11-13-15-20-59-49(54)55)43(72)58-22-16-21-57-35(47(76)77)40(84-48-42(80-5)36(69)29(25-53)81-48)41-37(70)38(71)45(83-41)66-24-19-30(67)62-52(66)79/h19,24,26-29,32-42,45,48,57,69-71H,6-18,20-23,25,53H2,1-5H3,(H,58,72)(H,63,73)(H,74,75)(H,76,77)(H4,54,55,59)(H3,56,60,61)(H,62,67,79)(H2,64,65,78)/t28-,29+,32-,33-,34-,35-,36+,37-,38+,39-,40-,41-,42+,45+,48-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | AUKOLPAKZXZQFT-SDTQCLEHSA-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 | NPA004955 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 34500888 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139584473 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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