Showing NP-Card for Muraymycin C2 (NP0004318)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 01:48:59 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:48:51 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0004318 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Muraymycin C2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | (2S)-2-{N-[(S)-{[(1S,2S)-1-[(3-{[(1S,2S)-2-{[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-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-hydroxy-3-methylbutyl]-C-hydroxycarbonimidoyl}[(4S)-2-imino-1,3-diazinan-4-yl]methyl]-(C-hydroxycarbonimidoyl)amino}-3-methylbutanoic acid belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Muraymycin C2 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,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-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-hydroxy-3-methylbutyl]-C-hydroxycarbonimidoyl}[(4S)-2-imino-1,3-diazinan-4-yl]methyl]-(C-hydroxycarbonimidoyl)amino}-3-methylbutanoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0004318 (Muraymycin C2)Mrv1652307012117523D 126129 0 0 0 0 999 V2000 -11.6679 1.3902 1.6927 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5885 1.5527 0.6514 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.3446 1.9638 -0.6351 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7960 0.3154 0.3842 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.7732 0.6400 -0.6160 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5532 -0.0188 -0.6554 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3824 -0.9644 0.2139 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4463 0.1868 -1.5099 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2579 -0.6551 -1.3828 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2395 0.1254 -0.5974 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0431 1.3267 -0.8730 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5211 -0.4897 0.4386 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5142 0.0938 1.2803 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3891 -0.9075 1.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4969 -1.9973 0.7077 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2368 -0.7101 2.1359 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7799 -1.7197 2.1917 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3942 -1.8835 0.7821 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9985 -0.5751 0.4433 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6789 -0.3224 -0.7303 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8996 -0.9728 -1.0355 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8648 -2.3853 -1.3638 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8232 -3.1073 -1.4453 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0437 -3.0702 -1.6284 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0285 -0.5528 -0.0726 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4303 0.7286 -0.1974 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9506 1.7139 0.5947 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5019 2.7239 -0.2483 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4655 3.6824 -0.4025 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5982 3.1348 -1.2286 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2425 2.7188 -2.5492 N 0 0 2 0 0 0 0 0 0 0 0 0 5.9046 3.8813 1.0451 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8655 4.5600 1.6661 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 2.4066 1.4853 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5629 2.4358 2.8248 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9713 -1.6096 0.3040 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0521 -1.8586 -0.4915 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9362 -2.6444 0.2440 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2883 -2.2514 -0.0883 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8563 -1.1031 0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1398 -0.7203 0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8852 -1.5369 -0.7323 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0904 -1.2324 -1.0498 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3243 -2.6687 -1.1910 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0564 -3.0208 -0.8796 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5901 -4.0874 -1.3402 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6552 -2.4443 1.7009 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0247 -3.5811 2.2365 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6110 -1.3469 1.6902 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6172 -1.5670 2.6269 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0039 0.2712 2.7055 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0038 0.8483 3.5279 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1962 1.1467 2.8687 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0154 2.5637 2.3781 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4791 0.5802 2.3402 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8005 -1.0314 -2.7458 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5871 -1.8928 -2.8109 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3522 -2.3097 -4.2433 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5573 -1.2486 -5.1831 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1205 -0.1097 -4.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2284 0.8083 -5.9894 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5860 0.1260 -3.6072 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.6769 -0.7789 -0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5793 -1.2445 -1.3051 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.6578 -1.2933 0.6926 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.1089 2.4033 1.9089 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2674 0.9125 2.5918 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5040 0.7876 1.3025 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9825 2.4386 0.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3466 2.3549 -0.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7508 2.7070 -1.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4848 1.0227 -1.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3622 -0.0922 1.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9903 1.3944 -1.2941 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5090 0.9393 -2.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5232 -1.5431 -0.7945 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7385 -1.5188 0.6259 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1281 1.0072 0.8543 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1065 0.2038 2.6737 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2775 -2.6875 2.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5430 -1.4268 2.9091 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6889 -2.2377 0.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1446 -2.6938 0.9654 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0694 0.1272 0.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4504 -0.1626 1.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1463 0.0357 -1.5461 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2429 -0.4599 -1.9999 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0240 -3.8847 -2.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3573 -0.4711 0.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1618 1.3642 1.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1360 4.6084 -0.8717 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0922 2.2543 -0.7124 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4297 3.8716 -1.3349 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7447 1.8322 -2.6383 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0715 2.8034 -3.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8720 4.3613 1.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 4.6611 1.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9674 2.0096 1.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6072 2.7023 2.8284 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4462 -2.5964 0.4972 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8084 -3.6950 -0.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2957 -0.4410 1.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5966 0.1859 0.4421 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8924 -3.3152 -1.8162 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4886 -2.1020 2.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2796 -4.4071 1.7164 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0094 -0.3356 1.6969 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0004 -1.7032 3.5161 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2264 -0.7039 3.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0028 0.4189 4.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3985 1.2869 3.9949 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3175 3.0650 3.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9294 3.1487 2.3961 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4551 2.6196 1.4257 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3956 -0.4871 2.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3246 0.7146 3.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8220 1.2210 1.4803 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6144 -1.6044 -3.2745 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6849 -1.3405 -2.4807 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7173 -2.8385 -2.2248 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1197 -3.0901 -4.4675 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3787 -2.8166 -4.3778 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8552 1.6301 -5.8958 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6932 0.6811 -6.8683 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7532 1.1043 -3.3258 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4206 -1.9398 1.4379 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 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 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 2 0 0 0 0 22 24 1 0 0 0 0 21 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 25 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 38 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 13 51 1 0 0 0 0 51 52 1 0 0 0 0 51 53 1 0 0 0 0 53 54 1 0 0 0 0 53 55 1 0 0 0 0 9 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 2 0 0 0 0 60 61 1 0 0 0 0 60 62 1 0 0 0 0 4 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 34 27 1 0 0 0 0 49 36 1 0 0 0 0 62 56 1 0 0 0 0 45 39 1 0 0 0 0 1 66 1 0 0 0 0 1 67 1 0 0 0 0 1 68 1 0 0 0 0 2 69 1 1 0 0 0 3 70 1 0 0 0 0 3 71 1 0 0 0 0 3 72 1 0 0 0 0 4 73 1 1 0 0 0 5 74 1 0 0 0 0 8 75 1 0 0 0 0 9 76 1 1 0 0 0 12 77 1 0 0 0 0 13 78 1 6 0 0 0 16 79 1 0 0 0 0 17 80 1 0 0 0 0 17 81 1 0 0 0 0 18 82 1 0 0 0 0 18 83 1 0 0 0 0 19 84 1 0 0 0 0 19 85 1 0 0 0 0 20 86 1 0 0 0 0 21 87 1 6 0 0 0 24 88 1 0 0 0 0 25 89 1 1 0 0 0 27 90 1 1 0 0 0 29 91 1 6 0 0 0 30 92 1 0 0 0 0 30 93 1 0 0 0 0 31 94 1 0 0 0 0 31 95 1 0 0 0 0 32 96 1 6 0 0 0 33 97 1 0 0 0 0 34 98 1 1 0 0 0 35 99 1 0 0 0 0 36100 1 1 0 0 0 38101 1 6 0 0 0 40102 1 0 0 0 0 41103 1 0 0 0 0 44104 1 0 0 0 0 47105 1 1 0 0 0 48106 1 0 0 0 0 49107 1 6 0 0 0 50108 1 0 0 0 0 51109 1 1 0 0 0 52110 1 0 0 0 0 53111 1 1 0 0 0 54112 1 0 0 0 0 54113 1 0 0 0 0 54114 1 0 0 0 0 55115 1 0 0 0 0 55116 1 0 0 0 0 55117 1 0 0 0 0 56118 1 6 0 0 0 57119 1 0 0 0 0 57120 1 0 0 0 0 58121 1 0 0 0 0 58122 1 0 0 0 0 61123 1 0 0 0 0 61124 1 0 0 0 0 62125 1 0 0 0 0 65126 1 0 0 0 0 M END 3D MOL for NP0004318 (Muraymycin C2)RDKit 3D 126129 0 0 0 0 0 0 0 0999 V2000 -11.6679 1.3902 1.6927 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5885 1.5527 0.6514 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.3446 1.9638 -0.6351 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7960 0.3154 0.3842 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.7732 0.6400 -0.6160 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5532 -0.0188 -0.6554 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3824 -0.9644 0.2139 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4463 0.1868 -1.5099 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2579 -0.6551 -1.3828 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2395 0.1254 -0.5974 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0431 1.3267 -0.8730 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5211 -0.4897 0.4386 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5142 0.0938 1.2803 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3891 -0.9075 1.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4969 -1.9973 0.7077 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2368 -0.7101 2.1359 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7799 -1.7197 2.1917 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3942 -1.8835 0.7821 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9985 -0.5751 0.4433 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6789 -0.3224 -0.7303 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8996 -0.9728 -1.0355 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8648 -2.3853 -1.3638 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8232 -3.1073 -1.4453 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0437 -3.0702 -1.6284 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0285 -0.5528 -0.0726 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4303 0.7286 -0.1974 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9506 1.7139 0.5947 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5019 2.7239 -0.2483 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4655 3.6824 -0.4025 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5982 3.1348 -1.2286 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2425 2.7188 -2.5492 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9046 3.8813 1.0451 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8655 4.5600 1.6661 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 2.4066 1.4853 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5629 2.4358 2.8248 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9713 -1.6096 0.3040 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0521 -1.8586 -0.4915 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9362 -2.6444 0.2440 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2883 -2.2514 -0.0883 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8563 -1.1031 0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1398 -0.7203 0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8852 -1.5369 -0.7323 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0904 -1.2324 -1.0498 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3243 -2.6687 -1.1910 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0564 -3.0208 -0.8796 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5901 -4.0874 -1.3402 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6552 -2.4443 1.7009 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0247 -3.5811 2.2365 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6110 -1.3469 1.6902 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6172 -1.5670 2.6269 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0039 0.2712 2.7055 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0038 0.8483 3.5279 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1962 1.1467 2.8687 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0154 2.5637 2.3781 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4791 0.5802 2.3402 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8005 -1.0314 -2.7458 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5871 -1.8928 -2.8109 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3522 -2.3097 -4.2433 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5573 -1.2486 -5.1831 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1205 -0.1097 -4.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2284 0.8083 -5.9894 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5860 0.1260 -3.6072 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.6769 -0.7789 -0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5793 -1.2445 -1.3051 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.6578 -1.2933 0.6926 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.1089 2.4033 1.9089 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2674 0.9125 2.5918 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5040 0.7876 1.3025 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9825 2.4386 0.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3466 2.3549 -0.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7508 2.7070 -1.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4848 1.0227 -1.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3622 -0.0922 1.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9903 1.3944 -1.2941 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5090 0.9393 -2.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5232 -1.5431 -0.7945 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7385 -1.5188 0.6259 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1281 1.0072 0.8543 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1065 0.2038 2.6737 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2775 -2.6875 2.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5430 -1.4268 2.9091 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6889 -2.2377 0.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1446 -2.6938 0.9654 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0694 0.1272 0.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4504 -0.1626 1.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1463 0.0357 -1.5461 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2429 -0.4599 -1.9999 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0240 -3.8847 -2.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3573 -0.4711 0.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1618 1.3642 1.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1360 4.6084 -0.8717 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0922 2.2543 -0.7124 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4297 3.8716 -1.3349 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7447 1.8322 -2.6383 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0715 2.8034 -3.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8720 4.3613 1.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 4.6611 1.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9674 2.0096 1.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6072 2.7023 2.8284 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4462 -2.5964 0.4972 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8084 -3.6950 -0.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2957 -0.4410 1.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5966 0.1859 0.4421 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8924 -3.3152 -1.8162 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4886 -2.1020 2.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2796 -4.4071 1.7164 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0094 -0.3356 1.6969 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0004 -1.7032 3.5161 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2264 -0.7039 3.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0028 0.4189 4.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3985 1.2869 3.9949 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3175 3.0650 3.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9294 3.1487 2.3961 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4551 2.6196 1.4257 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3956 -0.4871 2.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3246 0.7146 3.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8220 1.2210 1.4803 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6144 -1.6044 -3.2745 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6849 -1.3405 -2.4807 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7173 -2.8385 -2.2248 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1197 -3.0901 -4.4675 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3787 -2.8166 -4.3778 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8552 1.6301 -5.8958 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6932 0.6811 -6.8683 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7532 1.1043 -3.3258 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4206 -1.9398 1.4379 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 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 2 0 22 24 1 0 21 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 29 32 1 0 32 33 1 0 32 34 1 0 34 35 1 0 25 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 2 0 41 42 1 0 42 43 2 0 42 44 1 0 44 45 1 0 45 46 2 0 38 47 1 0 47 48 1 0 47 49 1 0 49 50 1 0 13 51 1 0 51 52 1 0 51 53 1 0 53 54 1 0 53 55 1 0 9 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 59 60 2 0 60 61 1 0 60 62 1 0 4 63 1 0 63 64 2 0 63 65 1 0 34 27 1 0 49 36 1 0 62 56 1 0 45 39 1 0 1 66 1 0 1 67 1 0 1 68 1 0 2 69 1 1 3 70 1 0 3 71 1 0 3 72 1 0 4 73 1 1 5 74 1 0 8 75 1 0 9 76 1 1 12 77 1 0 13 78 1 6 16 79 1 0 17 80 1 0 17 81 1 0 18 82 1 0 18 83 1 0 19 84 1 0 19 85 1 0 20 86 1 0 21 87 1 6 24 88 1 0 25 89 1 1 27 90 1 1 29 91 1 6 30 92 1 0 30 93 1 0 31 94 1 0 31 95 1 0 32 96 1 6 33 97 1 0 34 98 1 1 35 99 1 0 36100 1 1 38101 1 6 40102 1 0 41103 1 0 44104 1 0 47105 1 1 48106 1 0 49107 1 6 50108 1 0 51109 1 1 52110 1 0 53111 1 1 54112 1 0 54113 1 0 54114 1 0 55115 1 0 55116 1 0 55117 1 0 56118 1 6 57119 1 0 57120 1 0 58121 1 0 58122 1 0 61123 1 0 61124 1 0 62125 1 0 65126 1 0 M END 3D SDF for NP0004318 (Muraymycin C2)Mrv1652307012117523D 126129 0 0 0 0 999 V2000 -11.6679 1.3902 1.6927 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5885 1.5527 0.6514 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.3446 1.9638 -0.6351 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7960 0.3154 0.3842 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.7732 0.6400 -0.6160 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5532 -0.0188 -0.6554 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3824 -0.9644 0.2139 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4463 0.1868 -1.5099 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2579 -0.6551 -1.3828 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2395 0.1254 -0.5974 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0431 1.3267 -0.8730 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5211 -0.4897 0.4386 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5142 0.0938 1.2803 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3891 -0.9075 1.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4969 -1.9973 0.7077 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2368 -0.7101 2.1359 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7799 -1.7197 2.1917 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3942 -1.8835 0.7821 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9985 -0.5751 0.4433 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6789 -0.3224 -0.7303 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8996 -0.9728 -1.0355 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8648 -2.3853 -1.3638 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8232 -3.1073 -1.4453 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0437 -3.0702 -1.6284 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0285 -0.5528 -0.0726 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4303 0.7286 -0.1974 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9506 1.7139 0.5947 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5019 2.7239 -0.2483 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4655 3.6824 -0.4025 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5982 3.1348 -1.2286 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2425 2.7188 -2.5492 N 0 0 2 0 0 0 0 0 0 0 0 0 5.9046 3.8813 1.0451 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8655 4.5600 1.6661 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 2.4066 1.4853 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5629 2.4358 2.8248 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9713 -1.6096 0.3040 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0521 -1.8586 -0.4915 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9362 -2.6444 0.2440 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2883 -2.2514 -0.0883 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8563 -1.1031 0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1398 -0.7203 0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8852 -1.5369 -0.7323 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0904 -1.2324 -1.0498 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3243 -2.6687 -1.1910 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0564 -3.0208 -0.8796 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5901 -4.0874 -1.3402 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6552 -2.4443 1.7009 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0247 -3.5811 2.2365 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6110 -1.3469 1.6902 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6172 -1.5670 2.6269 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0039 0.2712 2.7055 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0038 0.8483 3.5279 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1962 1.1467 2.8687 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0154 2.5637 2.3781 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4791 0.5802 2.3402 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8005 -1.0314 -2.7458 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5871 -1.8928 -2.8109 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3522 -2.3097 -4.2433 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5573 -1.2486 -5.1831 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1205 -0.1097 -4.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2284 0.8083 -5.9894 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5860 0.1260 -3.6072 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.6769 -0.7789 -0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5793 -1.2445 -1.3051 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.6578 -1.2933 0.6926 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.1089 2.4033 1.9089 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2674 0.9125 2.5918 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5040 0.7876 1.3025 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9825 2.4386 0.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3466 2.3549 -0.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7508 2.7070 -1.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4848 1.0227 -1.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3622 -0.0922 1.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9903 1.3944 -1.2941 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5090 0.9393 -2.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5232 -1.5431 -0.7945 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7385 -1.5188 0.6259 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1281 1.0072 0.8543 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1065 0.2038 2.6737 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2775 -2.6875 2.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5430 -1.4268 2.9091 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6889 -2.2377 0.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1446 -2.6938 0.9654 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0694 0.1272 0.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4504 -0.1626 1.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1463 0.0357 -1.5461 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2429 -0.4599 -1.9999 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0240 -3.8847 -2.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3573 -0.4711 0.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1618 1.3642 1.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1360 4.6084 -0.8717 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0922 2.2543 -0.7124 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4297 3.8716 -1.3349 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7447 1.8322 -2.6383 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0715 2.8034 -3.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8720 4.3613 1.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 4.6611 1.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9674 2.0096 1.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6072 2.7023 2.8284 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4462 -2.5964 0.4972 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8084 -3.6950 -0.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2957 -0.4410 1.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5966 0.1859 0.4421 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8924 -3.3152 -1.8162 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4886 -2.1020 2.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2796 -4.4071 1.7164 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0094 -0.3356 1.6969 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0004 -1.7032 3.5161 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2264 -0.7039 3.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0028 0.4189 4.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3985 1.2869 3.9949 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3175 3.0650 3.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9294 3.1487 2.3961 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4551 2.6196 1.4257 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3956 -0.4871 2.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3246 0.7146 3.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8220 1.2210 1.4803 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6144 -1.6044 -3.2745 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6849 -1.3405 -2.4807 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7173 -2.8385 -2.2248 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1197 -3.0901 -4.4675 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3787 -2.8166 -4.3778 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8552 1.6301 -5.8958 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6932 0.6811 -6.8683 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7532 1.1043 -3.3258 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4206 -1.9398 1.4379 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 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 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 2 0 0 0 0 22 24 1 0 0 0 0 21 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 25 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 38 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 13 51 1 0 0 0 0 51 52 1 0 0 0 0 51 53 1 0 0 0 0 53 54 1 0 0 0 0 53 55 1 0 0 0 0 9 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 2 0 0 0 0 60 61 1 0 0 0 0 60 62 1 0 0 0 0 4 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 34 27 1 0 0 0 0 49 36 1 0 0 0 0 62 56 1 0 0 0 0 45 39 1 0 0 0 0 1 66 1 0 0 0 0 1 67 1 0 0 0 0 1 68 1 0 0 0 0 2 69 1 1 0 0 0 3 70 1 0 0 0 0 3 71 1 0 0 0 0 3 72 1 0 0 0 0 4 73 1 1 0 0 0 5 74 1 0 0 0 0 8 75 1 0 0 0 0 9 76 1 1 0 0 0 12 77 1 0 0 0 0 13 78 1 6 0 0 0 16 79 1 0 0 0 0 17 80 1 0 0 0 0 17 81 1 0 0 0 0 18 82 1 0 0 0 0 18 83 1 0 0 0 0 19 84 1 0 0 0 0 19 85 1 0 0 0 0 20 86 1 0 0 0 0 21 87 1 6 0 0 0 24 88 1 0 0 0 0 25 89 1 1 0 0 0 27 90 1 1 0 0 0 29 91 1 6 0 0 0 30 92 1 0 0 0 0 30 93 1 0 0 0 0 31 94 1 0 0 0 0 31 95 1 0 0 0 0 32 96 1 6 0 0 0 33 97 1 0 0 0 0 34 98 1 1 0 0 0 35 99 1 0 0 0 0 36100 1 1 0 0 0 38101 1 6 0 0 0 40102 1 0 0 0 0 41103 1 0 0 0 0 44104 1 0 0 0 0 47105 1 1 0 0 0 48106 1 0 0 0 0 49107 1 6 0 0 0 50108 1 0 0 0 0 51109 1 1 0 0 0 52110 1 0 0 0 0 53111 1 1 0 0 0 54112 1 0 0 0 0 54113 1 0 0 0 0 54114 1 0 0 0 0 55115 1 0 0 0 0 55116 1 0 0 0 0 55117 1 0 0 0 0 56118 1 6 0 0 0 57119 1 0 0 0 0 57120 1 0 0 0 0 58121 1 0 0 0 0 58122 1 0 0 0 0 61123 1 0 0 0 0 61124 1 0 0 0 0 62125 1 0 0 0 0 65126 1 0 0 0 0 M END > <DATABASE_ID> NP0004318 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)[C@@]([H])(N([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])N([H])[C@]([H])(C(=O)O[H])[C@]([H])(O[C@]1([H])O[C@]([H])(C([H])([H])N([H])[H])[C@@]([H])(O[H])[C@@]1([H])O[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])[C@@]([H])(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])(C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C37H61N11O17/c1-13(2)18(32(57)58)46-36(61)47-19(15-6-10-42-35(39)43-15)30(56)45-20(22(50)14(3)4)29(55)41-9-5-8-40-21(33(59)60)27(65-34-26(54)23(51)16(12-38)63-34)28-24(52)25(53)31(64-28)48-11-7-17(49)44-37(48)62/h7,11,13-16,18-28,31,34,40,50-54H,5-6,8-10,12,38H2,1-4H3,(H,41,55)(H,45,56)(H,57,58)(H,59,60)(H3,39,42,43)(H,44,49,62)(H2,46,47,61)/t15-,16+,18-,19-,20-,21-,22-,23+,24-,25+,26+,27-,28-,31+,34-/m0/s1 > <INCHI_KEY> WTHATGYLBVSNGW-CEYGRZQJSA-N > <FORMULA> C37H61N11O17 > <MOLECULAR_WEIGHT> 931.955 > <EXACT_MASS> 931.424689548 > <JCHEM_ACCEPTOR_COUNT> 22 > <JCHEM_ATOM_COUNT> 126 > <JCHEM_AVERAGE_POLARIZABILITY> 91.82677152401092 > <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)-2-{[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-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-hydroxy-3-methylbutyl]carbamoyl})methyl]carbamoyl}amino)-3-methylbutanoic acid > <ALOGPS_LOGP> -2.05 > <JCHEM_LOGP> -10.907701152730201 > <ALOGPS_LOGS> -2.35 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 1 > <JCHEM_PKA> 3.3147787511051723 > <JCHEM_PKA_STRONGEST_ACIDIC> 1.3374499899592642 > <JCHEM_PKA_STRONGEST_BASIC> 10.62867089643109 > <JCHEM_POLAR_SURFACE_AREA> 440.64 > <JCHEM_REFRACTIVITY> 214.82200000000012 > <JCHEM_ROTATABLE_BOND_COUNT> 22 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 4.14e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S)-2-({[(S)-[(4S)-2-amino-3,4,5,6-tetrahydropyrimidin-4-yl]({[(1S,2S)-1-[(3-{[(1S)-2-{[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-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-hydroxy-3-methylbutyl]carbamoyl})methyl]carbamoyl}amino)-3-methylbutanoic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0004318 (Muraymycin C2)RDKit 3D 126129 0 0 0 0 0 0 0 0999 V2000 -11.6679 1.3902 1.6927 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5885 1.5527 0.6514 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.3446 1.9638 -0.6351 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7960 0.3154 0.3842 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.7732 0.6400 -0.6160 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5532 -0.0188 -0.6554 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3824 -0.9644 0.2139 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4463 0.1868 -1.5099 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2579 -0.6551 -1.3828 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2395 0.1254 -0.5974 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0431 1.3267 -0.8730 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5211 -0.4897 0.4386 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5142 0.0938 1.2803 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3891 -0.9075 1.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4969 -1.9973 0.7077 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2368 -0.7101 2.1359 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7799 -1.7197 2.1917 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3942 -1.8835 0.7821 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9985 -0.5751 0.4433 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6789 -0.3224 -0.7303 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8996 -0.9728 -1.0355 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8648 -2.3853 -1.3638 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8232 -3.1073 -1.4453 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0437 -3.0702 -1.6284 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0285 -0.5528 -0.0726 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4303 0.7286 -0.1974 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9506 1.7139 0.5947 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5019 2.7239 -0.2483 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4655 3.6824 -0.4025 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5982 3.1348 -1.2286 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2425 2.7188 -2.5492 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9046 3.8813 1.0451 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8655 4.5600 1.6661 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 2.4066 1.4853 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5629 2.4358 2.8248 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9713 -1.6096 0.3040 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0521 -1.8586 -0.4915 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9362 -2.6444 0.2440 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2883 -2.2514 -0.0883 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8563 -1.1031 0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1398 -0.7203 0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8852 -1.5369 -0.7323 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0904 -1.2324 -1.0498 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3243 -2.6687 -1.1910 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0564 -3.0208 -0.8796 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5901 -4.0874 -1.3402 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6552 -2.4443 1.7009 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0247 -3.5811 2.2365 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6110 -1.3469 1.6902 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6172 -1.5670 2.6269 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0039 0.2712 2.7055 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0038 0.8483 3.5279 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1962 1.1467 2.8687 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0154 2.5637 2.3781 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4791 0.5802 2.3402 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8005 -1.0314 -2.7458 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5871 -1.8928 -2.8109 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3522 -2.3097 -4.2433 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5573 -1.2486 -5.1831 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1205 -0.1097 -4.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2284 0.8083 -5.9894 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5860 0.1260 -3.6072 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.6769 -0.7789 -0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5793 -1.2445 -1.3051 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.6578 -1.2933 0.6926 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.1089 2.4033 1.9089 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2674 0.9125 2.5918 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5040 0.7876 1.3025 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9825 2.4386 0.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3466 2.3549 -0.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7508 2.7070 -1.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4848 1.0227 -1.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3622 -0.0922 1.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9903 1.3944 -1.2941 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5090 0.9393 -2.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5232 -1.5431 -0.7945 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7385 -1.5188 0.6259 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1281 1.0072 0.8543 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1065 0.2038 2.6737 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2775 -2.6875 2.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5430 -1.4268 2.9091 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6889 -2.2377 0.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1446 -2.6938 0.9654 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0694 0.1272 0.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4504 -0.1626 1.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1463 0.0357 -1.5461 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2429 -0.4599 -1.9999 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0240 -3.8847 -2.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3573 -0.4711 0.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1618 1.3642 1.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1360 4.6084 -0.8717 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0922 2.2543 -0.7124 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4297 3.8716 -1.3349 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7447 1.8322 -2.6383 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0715 2.8034 -3.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8720 4.3613 1.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 4.6611 1.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9674 2.0096 1.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6072 2.7023 2.8284 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4462 -2.5964 0.4972 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8084 -3.6950 -0.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2957 -0.4410 1.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5966 0.1859 0.4421 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8924 -3.3152 -1.8162 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4886 -2.1020 2.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2796 -4.4071 1.7164 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0094 -0.3356 1.6969 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0004 -1.7032 3.5161 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2264 -0.7039 3.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0028 0.4189 4.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3985 1.2869 3.9949 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3175 3.0650 3.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9294 3.1487 2.3961 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4551 2.6196 1.4257 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3956 -0.4871 2.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3246 0.7146 3.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8220 1.2210 1.4803 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6144 -1.6044 -3.2745 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6849 -1.3405 -2.4807 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7173 -2.8385 -2.2248 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1197 -3.0901 -4.4675 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3787 -2.8166 -4.3778 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8552 1.6301 -5.8958 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6932 0.6811 -6.8683 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7532 1.1043 -3.3258 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4206 -1.9398 1.4379 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 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 2 0 22 24 1 0 21 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 29 32 1 0 32 33 1 0 32 34 1 0 34 35 1 0 25 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 2 0 41 42 1 0 42 43 2 0 42 44 1 0 44 45 1 0 45 46 2 0 38 47 1 0 47 48 1 0 47 49 1 0 49 50 1 0 13 51 1 0 51 52 1 0 51 53 1 0 53 54 1 0 53 55 1 0 9 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 59 60 2 0 60 61 1 0 60 62 1 0 4 63 1 0 63 64 2 0 63 65 1 0 34 27 1 0 49 36 1 0 62 56 1 0 45 39 1 0 1 66 1 0 1 67 1 0 1 68 1 0 2 69 1 1 3 70 1 0 3 71 1 0 3 72 1 0 4 73 1 1 5 74 1 0 8 75 1 0 9 76 1 1 12 77 1 0 13 78 1 6 16 79 1 0 17 80 1 0 17 81 1 0 18 82 1 0 18 83 1 0 19 84 1 0 19 85 1 0 20 86 1 0 21 87 1 6 24 88 1 0 25 89 1 1 27 90 1 1 29 91 1 6 30 92 1 0 30 93 1 0 31 94 1 0 31 95 1 0 32 96 1 6 33 97 1 0 34 98 1 1 35 99 1 0 36100 1 1 38101 1 6 40102 1 0 41103 1 0 44104 1 0 47105 1 1 48106 1 0 49107 1 6 50108 1 0 51109 1 1 52110 1 0 53111 1 1 54112 1 0 54113 1 0 54114 1 0 55115 1 0 55116 1 0 55117 1 0 56118 1 6 57119 1 0 57120 1 0 58121 1 0 58122 1 0 61123 1 0 61124 1 0 62125 1 0 65126 1 0 M END PDB for NP0004318 (Muraymycin C2)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 -11.668 1.390 1.693 0.00 0.00 C+0 HETATM 2 C UNK 0 -10.588 1.553 0.651 0.00 0.00 C+0 HETATM 3 C UNK 0 -11.345 1.964 -0.635 0.00 0.00 C+0 HETATM 4 C UNK 0 -9.796 0.315 0.384 0.00 0.00 C+0 HETATM 5 N UNK 0 -8.773 0.640 -0.616 0.00 0.00 N+0 HETATM 6 C UNK 0 -7.553 -0.019 -0.655 0.00 0.00 C+0 HETATM 7 O UNK 0 -7.382 -0.964 0.214 0.00 0.00 O+0 HETATM 8 N UNK 0 -6.446 0.187 -1.510 0.00 0.00 N+0 HETATM 9 C UNK 0 -5.258 -0.655 -1.383 0.00 0.00 C+0 HETATM 10 C UNK 0 -4.239 0.125 -0.597 0.00 0.00 C+0 HETATM 11 O UNK 0 -4.043 1.327 -0.873 0.00 0.00 O+0 HETATM 12 N UNK 0 -3.521 -0.490 0.439 0.00 0.00 N+0 HETATM 13 C UNK 0 -2.514 0.094 1.280 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.389 -0.908 1.367 0.00 0.00 C+0 HETATM 15 O UNK 0 -1.497 -1.997 0.708 0.00 0.00 O+0 HETATM 16 N UNK 0 -0.237 -0.710 2.136 0.00 0.00 N+0 HETATM 17 C UNK 0 0.780 -1.720 2.192 0.00 0.00 C+0 HETATM 18 C UNK 0 1.394 -1.884 0.782 0.00 0.00 C+0 HETATM 19 C UNK 0 1.999 -0.575 0.443 0.00 0.00 C+0 HETATM 20 N UNK 0 2.679 -0.322 -0.730 0.00 0.00 N+0 HETATM 21 C UNK 0 3.900 -0.973 -1.036 0.00 0.00 C+0 HETATM 22 C UNK 0 3.865 -2.385 -1.364 0.00 0.00 C+0 HETATM 23 O UNK 0 2.823 -3.107 -1.445 0.00 0.00 O+0 HETATM 24 O UNK 0 5.044 -3.070 -1.628 0.00 0.00 O+0 HETATM 25 C UNK 0 5.029 -0.553 -0.073 0.00 0.00 C+0 HETATM 26 O UNK 0 5.430 0.729 -0.197 0.00 0.00 O+0 HETATM 27 C UNK 0 4.951 1.714 0.595 0.00 0.00 C+0 HETATM 28 O UNK 0 4.502 2.724 -0.248 0.00 0.00 O+0 HETATM 29 C UNK 0 5.465 3.682 -0.403 0.00 0.00 C+0 HETATM 30 C UNK 0 6.598 3.135 -1.229 0.00 0.00 C+0 HETATM 31 N UNK 0 6.242 2.719 -2.549 0.00 0.00 N+0 HETATM 32 C UNK 0 5.905 3.881 1.045 0.00 0.00 C+0 HETATM 33 O UNK 0 4.865 4.560 1.666 0.00 0.00 O+0 HETATM 34 C UNK 0 5.964 2.407 1.485 0.00 0.00 C+0 HETATM 35 O UNK 0 5.563 2.436 2.825 0.00 0.00 O+0 HETATM 36 C UNK 0 5.971 -1.610 0.304 0.00 0.00 C+0 HETATM 37 O UNK 0 7.052 -1.859 -0.492 0.00 0.00 O+0 HETATM 38 C UNK 0 7.936 -2.644 0.244 0.00 0.00 C+0 HETATM 39 N UNK 0 9.288 -2.251 -0.088 0.00 0.00 N+0 HETATM 40 C UNK 0 9.856 -1.103 0.377 0.00 0.00 C+0 HETATM 41 C UNK 0 11.140 -0.720 0.077 0.00 0.00 C+0 HETATM 42 C UNK 0 11.885 -1.537 -0.732 0.00 0.00 C+0 HETATM 43 O UNK 0 13.090 -1.232 -1.050 0.00 0.00 O+0 HETATM 44 N UNK 0 11.324 -2.669 -1.191 0.00 0.00 N+0 HETATM 45 C UNK 0 10.056 -3.021 -0.880 0.00 0.00 C+0 HETATM 46 O UNK 0 9.590 -4.087 -1.340 0.00 0.00 O+0 HETATM 47 C UNK 0 7.655 -2.444 1.701 0.00 0.00 C+0 HETATM 48 O UNK 0 7.025 -3.581 2.236 0.00 0.00 O+0 HETATM 49 C UNK 0 6.611 -1.347 1.690 0.00 0.00 C+0 HETATM 50 O UNK 0 5.617 -1.567 2.627 0.00 0.00 O+0 HETATM 51 C UNK 0 -3.004 0.271 2.705 0.00 0.00 C+0 HETATM 52 O UNK 0 -2.004 0.848 3.528 0.00 0.00 O+0 HETATM 53 C UNK 0 -4.196 1.147 2.869 0.00 0.00 C+0 HETATM 54 C UNK 0 -4.015 2.564 2.378 0.00 0.00 C+0 HETATM 55 C UNK 0 -5.479 0.580 2.340 0.00 0.00 C+0 HETATM 56 C UNK 0 -4.801 -1.031 -2.746 0.00 0.00 C+0 HETATM 57 C UNK 0 -3.587 -1.893 -2.811 0.00 0.00 C+0 HETATM 58 C UNK 0 -3.352 -2.310 -4.243 0.00 0.00 C+0 HETATM 59 N UNK 0 -3.557 -1.249 -5.183 0.00 0.00 N+0 HETATM 60 C UNK 0 -4.120 -0.110 -4.924 0.00 0.00 C+0 HETATM 61 N UNK 0 -4.228 0.808 -5.989 0.00 0.00 N+0 HETATM 62 N UNK 0 -4.586 0.126 -3.607 0.00 0.00 N+0 HETATM 63 C UNK 0 -10.677 -0.779 -0.159 0.00 0.00 C+0 HETATM 64 O UNK 0 -10.579 -1.244 -1.305 0.00 0.00 O+0 HETATM 65 O UNK 0 -11.658 -1.293 0.693 0.00 0.00 O+0 HETATM 66 H UNK 0 -12.109 2.403 1.909 0.00 0.00 H+0 HETATM 67 H UNK 0 -11.267 0.913 2.592 0.00 0.00 H+0 HETATM 68 H UNK 0 -12.504 0.788 1.303 0.00 0.00 H+0 HETATM 69 H UNK 0 -9.982 2.439 0.907 0.00 0.00 H+0 HETATM 70 H UNK 0 -12.347 2.355 -0.394 0.00 0.00 H+0 HETATM 71 H UNK 0 -10.751 2.707 -1.197 0.00 0.00 H+0 HETATM 72 H UNK 0 -11.485 1.023 -1.239 0.00 0.00 H+0 HETATM 73 H UNK 0 -9.362 -0.092 1.299 0.00 0.00 H+0 HETATM 74 H UNK 0 -8.990 1.394 -1.294 0.00 0.00 H+0 HETATM 75 H UNK 0 -6.509 0.939 -2.221 0.00 0.00 H+0 HETATM 76 H UNK 0 -5.523 -1.543 -0.795 0.00 0.00 H+0 HETATM 77 H UNK 0 -3.739 -1.519 0.626 0.00 0.00 H+0 HETATM 78 H UNK 0 -2.128 1.007 0.854 0.00 0.00 H+0 HETATM 79 H UNK 0 -0.107 0.204 2.674 0.00 0.00 H+0 HETATM 80 H UNK 0 0.278 -2.688 2.481 0.00 0.00 H+0 HETATM 81 H UNK 0 1.543 -1.427 2.909 0.00 0.00 H+0 HETATM 82 H UNK 0 0.689 -2.238 0.041 0.00 0.00 H+0 HETATM 83 H UNK 0 2.145 -2.694 0.965 0.00 0.00 H+0 HETATM 84 H UNK 0 1.069 0.127 0.388 0.00 0.00 H+0 HETATM 85 H UNK 0 2.450 -0.163 1.405 0.00 0.00 H+0 HETATM 86 H UNK 0 2.146 0.036 -1.546 0.00 0.00 H+0 HETATM 87 H UNK 0 4.243 -0.460 -2.000 0.00 0.00 H+0 HETATM 88 H UNK 0 5.024 -3.885 -2.223 0.00 0.00 H+0 HETATM 89 H UNK 0 4.357 -0.471 0.911 0.00 0.00 H+0 HETATM 90 H UNK 0 4.162 1.364 1.317 0.00 0.00 H+0 HETATM 91 H UNK 0 5.136 4.608 -0.872 0.00 0.00 H+0 HETATM 92 H UNK 0 7.092 2.254 -0.712 0.00 0.00 H+0 HETATM 93 H UNK 0 7.430 3.872 -1.335 0.00 0.00 H+0 HETATM 94 H UNK 0 5.745 1.832 -2.638 0.00 0.00 H+0 HETATM 95 H UNK 0 7.072 2.803 -3.188 0.00 0.00 H+0 HETATM 96 H UNK 0 6.872 4.361 1.076 0.00 0.00 H+0 HETATM 97 H UNK 0 4.067 4.661 1.093 0.00 0.00 H+0 HETATM 98 H UNK 0 6.967 2.010 1.337 0.00 0.00 H+0 HETATM 99 H UNK 0 4.607 2.702 2.828 0.00 0.00 H+0 HETATM 100 H UNK 0 5.446 -2.596 0.497 0.00 0.00 H+0 HETATM 101 H UNK 0 7.808 -3.695 -0.096 0.00 0.00 H+0 HETATM 102 H UNK 0 9.296 -0.441 1.014 0.00 0.00 H+0 HETATM 103 H UNK 0 11.597 0.186 0.442 0.00 0.00 H+0 HETATM 104 H UNK 0 11.892 -3.315 -1.816 0.00 0.00 H+0 HETATM 105 H UNK 0 8.489 -2.102 2.311 0.00 0.00 H+0 HETATM 106 H UNK 0 7.280 -4.407 1.716 0.00 0.00 H+0 HETATM 107 H UNK 0 7.009 -0.336 1.697 0.00 0.00 H+0 HETATM 108 H UNK 0 6.000 -1.703 3.516 0.00 0.00 H+0 HETATM 109 H UNK 0 -3.226 -0.704 3.164 0.00 0.00 H+0 HETATM 110 H UNK 0 -2.003 0.419 4.421 0.00 0.00 H+0 HETATM 111 H UNK 0 -4.399 1.287 3.995 0.00 0.00 H+0 HETATM 112 H UNK 0 -3.317 3.065 3.117 0.00 0.00 H+0 HETATM 113 H UNK 0 -4.929 3.149 2.396 0.00 0.00 H+0 HETATM 114 H UNK 0 -3.455 2.620 1.426 0.00 0.00 H+0 HETATM 115 H UNK 0 -5.396 -0.487 2.083 0.00 0.00 H+0 HETATM 116 H UNK 0 -6.325 0.715 3.090 0.00 0.00 H+0 HETATM 117 H UNK 0 -5.822 1.221 1.480 0.00 0.00 H+0 HETATM 118 H UNK 0 -5.614 -1.604 -3.275 0.00 0.00 H+0 HETATM 119 H UNK 0 -2.685 -1.341 -2.481 0.00 0.00 H+0 HETATM 120 H UNK 0 -3.717 -2.838 -2.225 0.00 0.00 H+0 HETATM 121 H UNK 0 -4.120 -3.090 -4.468 0.00 0.00 H+0 HETATM 122 H UNK 0 -2.379 -2.817 -4.378 0.00 0.00 H+0 HETATM 123 H UNK 0 -4.855 1.630 -5.896 0.00 0.00 H+0 HETATM 124 H UNK 0 -3.693 0.681 -6.868 0.00 0.00 H+0 HETATM 125 H UNK 0 -4.753 1.104 -3.326 0.00 0.00 H+0 HETATM 126 H UNK 0 -11.421 -1.940 1.438 0.00 0.00 H+0 CONECT 1 2 66 67 68 CONECT 2 1 3 4 69 CONECT 3 2 70 71 72 CONECT 4 2 5 63 73 CONECT 5 4 6 74 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 75 CONECT 9 8 10 56 76 CONECT 10 9 11 12 CONECT 11 10 CONECT 12 10 13 77 CONECT 13 12 14 51 78 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 17 79 CONECT 17 16 18 80 81 CONECT 18 17 19 82 83 CONECT 19 18 20 84 85 CONECT 20 19 21 86 CONECT 21 20 22 25 87 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 88 CONECT 25 21 26 36 89 CONECT 26 25 27 CONECT 27 26 28 34 90 CONECT 28 27 29 CONECT 29 28 30 32 91 CONECT 30 29 31 92 93 CONECT 31 30 94 95 CONECT 32 29 33 34 96 CONECT 33 32 97 CONECT 34 32 35 27 98 CONECT 35 34 99 CONECT 36 25 37 49 100 CONECT 37 36 38 CONECT 38 37 39 47 101 CONECT 39 38 40 45 CONECT 40 39 41 102 CONECT 41 40 42 103 CONECT 42 41 43 44 CONECT 43 42 CONECT 44 42 45 104 CONECT 45 44 46 39 CONECT 46 45 CONECT 47 38 48 49 105 CONECT 48 47 106 CONECT 49 47 50 36 107 CONECT 50 49 108 CONECT 51 13 52 53 109 CONECT 52 51 110 CONECT 53 51 54 55 111 CONECT 54 53 112 113 114 CONECT 55 53 115 116 117 CONECT 56 9 57 62 118 CONECT 57 56 58 119 120 CONECT 58 57 59 121 122 CONECT 59 58 60 CONECT 60 59 61 62 CONECT 61 60 123 124 CONECT 62 60 56 125 CONECT 63 4 64 65 CONECT 64 63 CONECT 65 63 126 CONECT 66 1 CONECT 67 1 CONECT 68 1 CONECT 69 2 CONECT 70 3 CONECT 71 3 CONECT 72 3 CONECT 73 4 CONECT 74 5 CONECT 75 8 CONECT 76 9 CONECT 77 12 CONECT 78 13 CONECT 79 16 CONECT 80 17 CONECT 81 17 CONECT 82 18 CONECT 83 18 CONECT 84 19 CONECT 85 19 CONECT 86 20 CONECT 87 21 CONECT 88 24 CONECT 89 25 CONECT 90 27 CONECT 91 29 CONECT 92 30 CONECT 93 30 CONECT 94 31 CONECT 95 31 CONECT 96 32 CONECT 97 33 CONECT 98 34 CONECT 99 35 CONECT 100 36 CONECT 101 38 CONECT 102 40 CONECT 103 41 CONECT 104 44 CONECT 105 47 CONECT 106 48 CONECT 107 49 CONECT 108 50 CONECT 109 51 CONECT 110 52 CONECT 111 53 CONECT 112 54 CONECT 113 54 CONECT 114 54 CONECT 115 55 CONECT 116 55 CONECT 117 55 CONECT 118 56 CONECT 119 57 CONECT 120 57 CONECT 121 58 CONECT 122 58 CONECT 123 61 CONECT 124 61 CONECT 125 62 CONECT 126 65 MASTER 0 0 0 0 0 0 0 0 126 0 258 0 END SMILES for NP0004318 (Muraymycin C2)[H]OC(=O)[C@@]([H])(N([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])N([H])[C@]([H])(C(=O)O[H])[C@]([H])(O[C@]1([H])O[C@]([H])(C([H])([H])N([H])[H])[C@@]([H])(O[H])[C@@]1([H])O[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])[C@@]([H])(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])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0004318 (Muraymycin C2)InChI=1S/C37H61N11O17/c1-13(2)18(32(57)58)46-36(61)47-19(15-6-10-42-35(39)43-15)30(56)45-20(22(50)14(3)4)29(55)41-9-5-8-40-21(33(59)60)27(65-34-26(54)23(51)16(12-38)63-34)28-24(52)25(53)31(64-28)48-11-7-17(49)44-37(48)62/h7,11,13-16,18-28,31,34,40,50-54H,5-6,8-10,12,38H2,1-4H3,(H,41,55)(H,45,56)(H,57,58)(H,59,60)(H3,39,42,43)(H,44,49,62)(H2,46,47,61)/t15-,16+,18-,19-,20-,21-,22-,23+,24-,25+,26+,27-,28-,31+,34-/m0/s1 3D Structure for NP0004318 (Muraymycin C2) | 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Synonyms |
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Chemical Formula | C37H61N11O17 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 931.9550 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 931.42469 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S)-2-({[(S)-[(4S)-2-amino-3,4,5,6-tetrahydropyrimidin-4-yl]({[(1S,2S)-1-[(3-{[(1S)-2-{[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-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-hydroxy-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)-2-{[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-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-hydroxy-3-methylbutyl]carbamoyl})methyl]carbamoyl}amino)-3-methylbutanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC(C)[C@H](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(=O)NCCCN[C@@H]([C@H](O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=O)NC1=O)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C37H61N11O17/c1-13(2)18(32(57)58)46-36(61)47-19(15-6-10-42-35(39)43-15)30(56)45-20(22(50)14(3)4)29(55)41-9-5-8-40-21(33(59)60)27(65-34-26(54)23(51)16(12-38)63-34)28-24(52)25(53)31(64-28)48-11-7-17(49)44-37(48)62/h7,11,13-16,18-28,31,34,40,50-54H,5-6,8-10,12,38H2,1-4H3,(H,41,55)(H,45,56)(H,57,58)(H,59,60)(H3,39,42,43)(H,44,49,62)(H2,46,47,61)/t15-,16+,18-,19-,20-,21-,22-,23+,24-,25+,26+,27-,28-,31+,34-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | WTHATGYLBVSNGW-CEYGRZQJSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Organic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Carboxylic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Amino acids, peptides, and analogues | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Dipeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents |
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Substituents |
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Molecular Framework | Aromatic heteromonocyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA005860 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78442557 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139584721 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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