Showing NP-Card for [Ser6] Nodulapeptin B (NP0015080)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 00:12:05 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:18:59 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0015080 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | [Ser6] Nodulapeptin B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | [Ser6] Nodulapeptin B is found in Unknown sp. It was first documented in 2015 (PMID: 26729139). Based on a literature review very few articles have been published on 3-methyl-2-({[2,5,11,14-tetrahydroxy-3-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethyl]-12-(2-methanesulfinylethyl)-7-methyl-8-oxo-9-(2-phenylethyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-C-hydroxycarbonimidoyl}amino)pentanoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0015080 ([Ser6] Nodulapeptin B)Mrv1652307042107093D 122124 0 0 0 0 999 V2000 10.6657 0.5850 2.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8196 -0.5907 1.6881 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7065 -0.3639 0.7226 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3142 0.1977 -0.5427 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4473 0.2613 1.1868 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4995 0.3990 0.0944 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1933 -0.1690 0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7472 -0.7694 1.1457 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3569 -0.0821 -1.0129 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0194 -0.6644 -0.9725 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3262 -2.1836 -1.1298 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0337 -2.8526 -1.5012 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7370 -3.9335 -0.4713 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3013 -3.8127 -0.0109 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5829 -3.9054 -1.1455 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9124 -4.3937 -1.1217 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3363 -4.8675 -2.2373 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8202 -4.4074 0.0259 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7190 -5.8347 0.6045 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7076 -5.9056 1.6123 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5885 -3.4239 1.0313 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7242 -2.0495 1.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7771 -1.3830 1.6006 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7601 -1.1645 0.4529 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0440 -1.8193 0.0482 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6651 -2.4737 1.2578 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.9364 -3.1289 0.9684 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9701 -4.4543 0.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1768 -5.0904 0.3084 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3563 -4.3840 0.3947 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5811 -4.9649 0.1181 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3340 -3.0575 0.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1175 -2.4597 1.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2327 -0.2834 -0.5969 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0363 -0.9174 -1.9069 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9164 1.0711 -0.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4402 1.8406 -1.3634 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0945 1.7323 0.5544 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3507 3.2486 0.5676 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5314 3.9260 1.6111 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7713 5.3892 1.6354 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7941 5.8812 2.4154 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0087 7.2362 2.4626 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2075 8.1101 1.7338 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1791 7.6020 0.9505 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9922 6.2538 0.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7033 1.4112 0.5678 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2901 1.6634 -0.3984 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3823 2.2520 -0.0216 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2774 1.3444 -1.8374 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1989 2.5737 -2.5971 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7158 3.7432 -2.3290 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1911 5.1916 -3.2709 S 0 0 1 0 0 4 0 0 0 0 0 0 -1.4557 5.7227 -2.8847 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2195 6.2800 -3.0190 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5453 0.9433 -2.3894 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3241 -0.1975 -2.1753 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4864 -1.0041 -3.1920 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5393 1.4667 2.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9324 2.5301 1.6781 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2511 1.5532 3.2081 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3039 1.5189 1.6199 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7908 0.6977 3.1507 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6941 0.4463 1.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4376 -1.0769 2.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5008 -1.3560 1.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4279 -1.4780 0.4151 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9553 1.0993 -0.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6012 0.4826 -1.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0085 -0.5479 -1.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9629 -0.5197 1.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7905 0.9357 -0.7421 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7134 0.3958 -1.8795 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5191 -0.6145 -0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1013 -2.3209 -1.8904 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6448 -2.5394 -0.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1953 -3.3333 -2.5095 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1918 -2.1378 -1.6052 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9445 -4.9073 -0.9659 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3763 -3.7550 0.4175 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1492 -4.6190 0.7413 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2306 -2.7911 0.4749 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1828 -3.5738 -2.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8746 -4.3918 -0.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7697 -6.0256 1.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9841 -6.5334 -0.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8098 -6.8618 1.8247 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2453 -3.8308 1.9706 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1191 -0.4743 1.3077 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7405 -0.9459 -0.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0458 -2.4185 -0.8412 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8455 -1.6531 1.9943 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9446 -3.1647 1.7681 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0802 -5.0604 0.5142 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2271 -6.1274 0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9648 -4.9598 -0.7993 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2262 -2.4786 0.8415 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1127 -1.4088 1.3362 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9660 -0.1580 -2.7274 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0768 -1.4697 -1.9655 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8491 -1.5836 -2.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5069 1.4327 1.5808 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1841 3.6067 -0.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4298 3.3479 0.8818 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8882 3.5271 2.6068 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4661 3.6548 1.5531 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4573 5.2586 3.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7956 7.6786 3.0567 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3620 9.1728 1.7602 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5304 8.2705 0.3643 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1795 5.8822 0.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3032 0.9044 1.4404 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5334 0.5848 -2.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2426 2.8006 -2.4651 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0381 2.3491 -3.7065 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7734 3.5583 -2.5665 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6867 4.0479 -1.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6873 5.6690 -1.8141 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5504 6.7835 -3.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1739 5.1479 -3.5044 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9785 1.6300 -3.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1148 0.8154 3.9078 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 18 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 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 2 0 0 0 0 24 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 43 44 2 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 48 49 2 0 0 0 0 48 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 53 52 1 1 0 0 0 53 54 1 0 0 0 0 53 55 2 0 0 0 0 50 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 2 0 0 0 0 5 59 1 0 0 0 0 59 60 2 0 0 0 0 59 61 1 0 0 0 0 57 10 1 0 0 0 0 33 27 1 0 0 0 0 46 41 1 0 0 0 0 1 62 1 0 0 0 0 1 63 1 0 0 0 0 1 64 1 0 0 0 0 2 65 1 0 0 0 0 2 66 1 0 0 0 0 3 67 1 6 0 0 0 4 68 1 0 0 0 0 4 69 1 0 0 0 0 4 70 1 0 0 0 0 5 71 1 1 0 0 0 6 72 1 0 0 0 0 9 73 1 0 0 0 0 10 74 1 1 0 0 0 11 75 1 0 0 0 0 11 76 1 0 0 0 0 12 77 1 0 0 0 0 12 78 1 0 0 0 0 13 79 1 0 0 0 0 13 80 1 0 0 0 0 14 81 1 0 0 0 0 14 82 1 0 0 0 0 15 83 1 0 0 0 0 18 84 1 6 0 0 0 19 85 1 0 0 0 0 19 86 1 0 0 0 0 20 87 1 0 0 0 0 21 88 1 0 0 0 0 24 89 1 1 0 0 0 25 90 1 0 0 0 0 25 91 1 0 0 0 0 26 92 1 0 0 0 0 26 93 1 0 0 0 0 28 94 1 0 0 0 0 29 95 1 0 0 0 0 31 96 1 0 0 0 0 32 97 1 0 0 0 0 33 98 1 0 0 0 0 35 99 1 0 0 0 0 35100 1 0 0 0 0 35101 1 0 0 0 0 38102 1 1 0 0 0 39103 1 0 0 0 0 39104 1 0 0 0 0 40105 1 0 0 0 0 40106 1 0 0 0 0 42107 1 0 0 0 0 43108 1 0 0 0 0 44109 1 0 0 0 0 45110 1 0 0 0 0 46111 1 0 0 0 0 47112 1 0 0 0 0 50113 1 1 0 0 0 51114 1 0 0 0 0 51115 1 0 0 0 0 52116 1 0 0 0 0 52117 1 0 0 0 0 54118 1 0 0 0 0 54119 1 0 0 0 0 54120 1 0 0 0 0 56121 1 0 0 0 0 61122 1 0 0 0 0 M END 3D MOL for NP0015080 ([Ser6] Nodulapeptin B)RDKit 3D 122124 0 0 0 0 0 0 0 0999 V2000 10.6657 0.5850 2.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8196 -0.5907 1.6881 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7065 -0.3639 0.7226 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3142 0.1977 -0.5427 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4473 0.2613 1.1868 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4995 0.3990 0.0944 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1933 -0.1690 0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7472 -0.7694 1.1457 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3569 -0.0821 -1.0129 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0194 -0.6644 -0.9725 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3262 -2.1836 -1.1298 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0337 -2.8526 -1.5012 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7370 -3.9335 -0.4713 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3013 -3.8127 -0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5829 -3.9054 -1.1455 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9124 -4.3937 -1.1217 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3363 -4.8675 -2.2373 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8202 -4.4074 0.0259 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7190 -5.8347 0.6045 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7076 -5.9056 1.6123 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5885 -3.4239 1.0313 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7242 -2.0495 1.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7771 -1.3830 1.6006 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7601 -1.1645 0.4529 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0440 -1.8193 0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6651 -2.4737 1.2578 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9364 -3.1289 0.9684 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9701 -4.4543 0.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1768 -5.0904 0.3084 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3563 -4.3840 0.3947 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5811 -4.9649 0.1181 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3340 -3.0575 0.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1175 -2.4597 1.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2327 -0.2834 -0.5969 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0363 -0.9174 -1.9069 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9164 1.0711 -0.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4402 1.8406 -1.3634 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0945 1.7323 0.5544 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3507 3.2486 0.5676 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5314 3.9260 1.6111 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7713 5.3892 1.6354 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7941 5.8812 2.4154 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0087 7.2362 2.4626 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2075 8.1101 1.7338 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1791 7.6020 0.9505 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9922 6.2538 0.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7033 1.4112 0.5678 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2901 1.6634 -0.3984 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3823 2.2520 -0.0216 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2774 1.3444 -1.8374 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1989 2.5737 -2.5971 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7158 3.7432 -2.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1911 5.1916 -3.2709 S 0 0 0 0 0 4 0 0 0 0 0 0 -1.4557 5.7227 -2.8847 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2195 6.2800 -3.0190 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5453 0.9433 -2.3894 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3241 -0.1975 -2.1753 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4864 -1.0041 -3.1920 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5393 1.4667 2.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9324 2.5301 1.6781 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2511 1.5532 3.2081 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3039 1.5189 1.6199 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7908 0.6977 3.1507 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6941 0.4463 1.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4376 -1.0769 2.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5008 -1.3560 1.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4279 -1.4780 0.4151 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9553 1.0993 -0.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6012 0.4826 -1.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0085 -0.5479 -1.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9629 -0.5197 1.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7905 0.9357 -0.7421 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7134 0.3958 -1.8795 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5191 -0.6145 -0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1013 -2.3209 -1.8904 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6448 -2.5394 -0.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1953 -3.3333 -2.5095 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1918 -2.1378 -1.6052 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9445 -4.9073 -0.9659 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3763 -3.7550 0.4175 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1492 -4.6190 0.7413 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2306 -2.7911 0.4749 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1828 -3.5738 -2.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8746 -4.3918 -0.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7697 -6.0256 1.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9841 -6.5334 -0.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8098 -6.8618 1.8247 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2453 -3.8308 1.9706 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1191 -0.4743 1.3077 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7405 -0.9459 -0.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0458 -2.4185 -0.8412 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8455 -1.6531 1.9943 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9446 -3.1647 1.7681 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0802 -5.0604 0.5142 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2271 -6.1274 0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9648 -4.9598 -0.7993 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2262 -2.4786 0.8415 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1127 -1.4088 1.3362 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9660 -0.1580 -2.7274 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0768 -1.4697 -1.9655 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8491 -1.5836 -2.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5069 1.4327 1.5808 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1841 3.6067 -0.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4298 3.3479 0.8818 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8882 3.5271 2.6068 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4661 3.6548 1.5531 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4573 5.2586 3.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7956 7.6786 3.0567 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3620 9.1728 1.7602 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5304 8.2705 0.3643 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1795 5.8822 0.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3032 0.9044 1.4404 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5334 0.5848 -2.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2426 2.8006 -2.4651 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0381 2.3491 -3.7065 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7734 3.5583 -2.5665 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6867 4.0479 -1.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6873 5.6690 -1.8141 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5504 6.7835 -3.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1739 5.1479 -3.5044 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9785 1.6300 -3.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1148 0.8154 3.9078 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 18 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 30 32 1 0 32 33 2 0 24 34 1 0 34 35 1 0 34 36 1 0 36 37 2 0 36 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 2 0 42 43 1 0 43 44 2 0 44 45 1 0 45 46 2 0 38 47 1 0 47 48 1 0 48 49 2 0 48 50 1 0 50 51 1 0 51 52 1 0 53 52 1 1 53 54 1 0 53 55 2 0 50 56 1 0 56 57 1 0 57 58 2 0 5 59 1 0 59 60 2 0 59 61 1 0 57 10 1 0 33 27 1 0 46 41 1 0 1 62 1 0 1 63 1 0 1 64 1 0 2 65 1 0 2 66 1 0 3 67 1 6 4 68 1 0 4 69 1 0 4 70 1 0 5 71 1 1 6 72 1 0 9 73 1 0 10 74 1 1 11 75 1 0 11 76 1 0 12 77 1 0 12 78 1 0 13 79 1 0 13 80 1 0 14 81 1 0 14 82 1 0 15 83 1 0 18 84 1 6 19 85 1 0 19 86 1 0 20 87 1 0 21 88 1 0 24 89 1 1 25 90 1 0 25 91 1 0 26 92 1 0 26 93 1 0 28 94 1 0 29 95 1 0 31 96 1 0 32 97 1 0 33 98 1 0 35 99 1 0 35100 1 0 35101 1 0 38102 1 1 39103 1 0 39104 1 0 40105 1 0 40106 1 0 42107 1 0 43108 1 0 44109 1 0 45110 1 0 46111 1 0 47112 1 0 50113 1 1 51114 1 0 51115 1 0 52116 1 0 52117 1 0 54118 1 0 54119 1 0 54120 1 0 56121 1 0 61122 1 0 M END 3D SDF for NP0015080 ([Ser6] Nodulapeptin B)Mrv1652307042107093D 122124 0 0 0 0 999 V2000 10.6657 0.5850 2.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8196 -0.5907 1.6881 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7065 -0.3639 0.7226 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3142 0.1977 -0.5427 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4473 0.2613 1.1868 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4995 0.3990 0.0944 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1933 -0.1690 0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7472 -0.7694 1.1457 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3569 -0.0821 -1.0129 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0194 -0.6644 -0.9725 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3262 -2.1836 -1.1298 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0337 -2.8526 -1.5012 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7370 -3.9335 -0.4713 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3013 -3.8127 -0.0109 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5829 -3.9054 -1.1455 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9124 -4.3937 -1.1217 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3363 -4.8675 -2.2373 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8202 -4.4074 0.0259 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7190 -5.8347 0.6045 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7076 -5.9056 1.6123 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5885 -3.4239 1.0313 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7242 -2.0495 1.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7771 -1.3830 1.6006 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7601 -1.1645 0.4529 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0440 -1.8193 0.0482 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6651 -2.4737 1.2578 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.9364 -3.1289 0.9684 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9701 -4.4543 0.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1768 -5.0904 0.3084 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3563 -4.3840 0.3947 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5811 -4.9649 0.1181 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3340 -3.0575 0.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1175 -2.4597 1.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2327 -0.2834 -0.5969 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0363 -0.9174 -1.9069 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9164 1.0711 -0.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4402 1.8406 -1.3634 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0945 1.7323 0.5544 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3507 3.2486 0.5676 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5314 3.9260 1.6111 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7713 5.3892 1.6354 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7941 5.8812 2.4154 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0087 7.2362 2.4626 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2075 8.1101 1.7338 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1791 7.6020 0.9505 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9922 6.2538 0.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7033 1.4112 0.5678 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2901 1.6634 -0.3984 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3823 2.2520 -0.0216 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2774 1.3444 -1.8374 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1989 2.5737 -2.5971 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7158 3.7432 -2.3290 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1911 5.1916 -3.2709 S 0 0 1 0 0 4 0 0 0 0 0 0 -1.4557 5.7227 -2.8847 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2195 6.2800 -3.0190 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5453 0.9433 -2.3894 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3241 -0.1975 -2.1753 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4864 -1.0041 -3.1920 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5393 1.4667 2.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9324 2.5301 1.6781 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2511 1.5532 3.2081 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3039 1.5189 1.6199 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7908 0.6977 3.1507 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6941 0.4463 1.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4376 -1.0769 2.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5008 -1.3560 1.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4279 -1.4780 0.4151 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9553 1.0993 -0.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6012 0.4826 -1.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0085 -0.5479 -1.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9629 -0.5197 1.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7905 0.9357 -0.7421 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7134 0.3958 -1.8795 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5191 -0.6145 -0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1013 -2.3209 -1.8904 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6448 -2.5394 -0.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1953 -3.3333 -2.5095 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1918 -2.1378 -1.6052 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9445 -4.9073 -0.9659 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3763 -3.7550 0.4175 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1492 -4.6190 0.7413 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2306 -2.7911 0.4749 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1828 -3.5738 -2.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8746 -4.3918 -0.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7697 -6.0256 1.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9841 -6.5334 -0.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8098 -6.8618 1.8247 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2453 -3.8308 1.9706 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1191 -0.4743 1.3077 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7405 -0.9459 -0.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0458 -2.4185 -0.8412 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8455 -1.6531 1.9943 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9446 -3.1647 1.7681 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0802 -5.0604 0.5142 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2271 -6.1274 0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9648 -4.9598 -0.7993 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2262 -2.4786 0.8415 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1127 -1.4088 1.3362 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9660 -0.1580 -2.7274 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0768 -1.4697 -1.9655 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8491 -1.5836 -2.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5069 1.4327 1.5808 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1841 3.6067 -0.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4298 3.3479 0.8818 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8882 3.5271 2.6068 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4661 3.6548 1.5531 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4573 5.2586 3.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7956 7.6786 3.0567 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3620 9.1728 1.7602 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5304 8.2705 0.3643 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1795 5.8822 0.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3032 0.9044 1.4404 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5334 0.5848 -2.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2426 2.8006 -2.4651 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0381 2.3491 -3.7065 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7734 3.5583 -2.5665 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6867 4.0479 -1.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6873 5.6690 -1.8141 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5504 6.7835 -3.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1739 5.1479 -3.5044 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9785 1.6300 -3.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1148 0.8154 3.9078 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 18 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 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 2 0 0 0 0 24 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 43 44 2 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 48 49 2 0 0 0 0 48 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 53 52 1 1 0 0 0 53 54 1 0 0 0 0 53 55 2 0 0 0 0 50 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 2 0 0 0 0 5 59 1 0 0 0 0 59 60 2 0 0 0 0 59 61 1 0 0 0 0 57 10 1 0 0 0 0 33 27 1 0 0 0 0 46 41 1 0 0 0 0 1 62 1 0 0 0 0 1 63 1 0 0 0 0 1 64 1 0 0 0 0 2 65 1 0 0 0 0 2 66 1 0 0 0 0 3 67 1 6 0 0 0 4 68 1 0 0 0 0 4 69 1 0 0 0 0 4 70 1 0 0 0 0 5 71 1 1 0 0 0 6 72 1 0 0 0 0 9 73 1 0 0 0 0 10 74 1 1 0 0 0 11 75 1 0 0 0 0 11 76 1 0 0 0 0 12 77 1 0 0 0 0 12 78 1 0 0 0 0 13 79 1 0 0 0 0 13 80 1 0 0 0 0 14 81 1 0 0 0 0 14 82 1 0 0 0 0 15 83 1 0 0 0 0 18 84 1 6 0 0 0 19 85 1 0 0 0 0 19 86 1 0 0 0 0 20 87 1 0 0 0 0 21 88 1 0 0 0 0 24 89 1 1 0 0 0 25 90 1 0 0 0 0 25 91 1 0 0 0 0 26 92 1 0 0 0 0 26 93 1 0 0 0 0 28 94 1 0 0 0 0 29 95 1 0 0 0 0 31 96 1 0 0 0 0 32 97 1 0 0 0 0 33 98 1 0 0 0 0 35 99 1 0 0 0 0 35100 1 0 0 0 0 35101 1 0 0 0 0 38102 1 1 0 0 0 39103 1 0 0 0 0 39104 1 0 0 0 0 40105 1 0 0 0 0 40106 1 0 0 0 0 42107 1 0 0 0 0 43108 1 0 0 0 0 44109 1 0 0 0 0 45110 1 0 0 0 0 46111 1 0 0 0 0 47112 1 0 0 0 0 50113 1 1 0 0 0 51114 1 0 0 0 0 51115 1 0 0 0 0 52116 1 0 0 0 0 52117 1 0 0 0 0 54118 1 0 0 0 0 54119 1 0 0 0 0 54120 1 0 0 0 0 56121 1 0 0 0 0 61122 1 0 0 0 0 M END > <DATABASE_ID> NP0015080 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)[C@@]([H])(N([H])C(=O)N([H])[C@@]1([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])O[H])C([H])([H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])[S@](=O)C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C42H61N7O11S/c1-5-26(2)35(41(57)58)48-42(59)47-30-13-9-10-23-43-36(52)33(25-50)46-39(55)34(21-17-28-14-18-29(51)19-15-28)49(3)40(56)32(20-16-27-11-7-6-8-12-27)45-38(54)31(44-37(30)53)22-24-61(4)60/h6-8,11-12,14-15,18-19,26,30-35,50-51H,5,9-10,13,16-17,20-25H2,1-4H3,(H,43,52)(H,44,53)(H,45,54)(H,46,55)(H,57,58)(H2,47,48,59)/t26-,30+,31+,32-,33+,34-,35-,61+/m0/s1 > <INCHI_KEY> HPWAFILCPDHQOK-UHFFFAOYSA-N > <FORMULA> C42H61N7O11S > <MOLECULAR_WEIGHT> 872.05 > <EXACT_MASS> 871.414976986 > <JCHEM_ACCEPTOR_COUNT> 11 > <JCHEM_ATOM_COUNT> 122 > <JCHEM_AVERAGE_POLARIZABILITY> 93.1414555576828 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 9 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S,3S)-2-({[(3R,6S,9S,12R,15R)-3-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethyl]-12-{2-[(R)-methanesulfinyl]ethyl}-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}amino)-3-methylpentanoic acid > <ALOGPS_LOGP> 0.85 > <JCHEM_LOGP> -0.37576584899999976 > <ALOGPS_LOGS> -3.70 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 9.502901923426903 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.8776538909050466 > <JCHEM_PKA_STRONGEST_BASIC> -2.844385432165007 > <JCHEM_POLAR_SURFACE_AREA> 272.66999999999996 > <JCHEM_REFRACTIVITY> 226.69820000000004 > <JCHEM_ROTATABLE_BOND_COUNT> 15 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.73e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S,3S)-2-({[(3R,6S,9S,12R,15R)-3-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethyl]-12-{2-[(R)-methanesulfinyl]ethyl}-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}amino)-3-methylpentanoic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0015080 ([Ser6] Nodulapeptin B)RDKit 3D 122124 0 0 0 0 0 0 0 0999 V2000 10.6657 0.5850 2.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8196 -0.5907 1.6881 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7065 -0.3639 0.7226 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3142 0.1977 -0.5427 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4473 0.2613 1.1868 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4995 0.3990 0.0944 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1933 -0.1690 0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7472 -0.7694 1.1457 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3569 -0.0821 -1.0129 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0194 -0.6644 -0.9725 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3262 -2.1836 -1.1298 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0337 -2.8526 -1.5012 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7370 -3.9335 -0.4713 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3013 -3.8127 -0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5829 -3.9054 -1.1455 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9124 -4.3937 -1.1217 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3363 -4.8675 -2.2373 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8202 -4.4074 0.0259 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7190 -5.8347 0.6045 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7076 -5.9056 1.6123 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5885 -3.4239 1.0313 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7242 -2.0495 1.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7771 -1.3830 1.6006 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7601 -1.1645 0.4529 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0440 -1.8193 0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6651 -2.4737 1.2578 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9364 -3.1289 0.9684 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9701 -4.4543 0.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1768 -5.0904 0.3084 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3563 -4.3840 0.3947 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5811 -4.9649 0.1181 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3340 -3.0575 0.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1175 -2.4597 1.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2327 -0.2834 -0.5969 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0363 -0.9174 -1.9069 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9164 1.0711 -0.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4402 1.8406 -1.3634 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0945 1.7323 0.5544 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3507 3.2486 0.5676 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5314 3.9260 1.6111 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7713 5.3892 1.6354 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7941 5.8812 2.4154 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0087 7.2362 2.4626 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2075 8.1101 1.7338 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1791 7.6020 0.9505 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9922 6.2538 0.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7033 1.4112 0.5678 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2901 1.6634 -0.3984 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3823 2.2520 -0.0216 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2774 1.3444 -1.8374 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1989 2.5737 -2.5971 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7158 3.7432 -2.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1911 5.1916 -3.2709 S 0 0 0 0 0 4 0 0 0 0 0 0 -1.4557 5.7227 -2.8847 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2195 6.2800 -3.0190 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5453 0.9433 -2.3894 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3241 -0.1975 -2.1753 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4864 -1.0041 -3.1920 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5393 1.4667 2.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9324 2.5301 1.6781 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2511 1.5532 3.2081 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3039 1.5189 1.6199 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7908 0.6977 3.1507 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6941 0.4463 1.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4376 -1.0769 2.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5008 -1.3560 1.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4279 -1.4780 0.4151 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9553 1.0993 -0.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6012 0.4826 -1.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0085 -0.5479 -1.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9629 -0.5197 1.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7905 0.9357 -0.7421 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7134 0.3958 -1.8795 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5191 -0.6145 -0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1013 -2.3209 -1.8904 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6448 -2.5394 -0.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1953 -3.3333 -2.5095 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1918 -2.1378 -1.6052 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9445 -4.9073 -0.9659 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3763 -3.7550 0.4175 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1492 -4.6190 0.7413 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2306 -2.7911 0.4749 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1828 -3.5738 -2.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8746 -4.3918 -0.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7697 -6.0256 1.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9841 -6.5334 -0.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8098 -6.8618 1.8247 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2453 -3.8308 1.9706 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1191 -0.4743 1.3077 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7405 -0.9459 -0.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0458 -2.4185 -0.8412 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8455 -1.6531 1.9943 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9446 -3.1647 1.7681 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0802 -5.0604 0.5142 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2271 -6.1274 0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9648 -4.9598 -0.7993 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2262 -2.4786 0.8415 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1127 -1.4088 1.3362 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9660 -0.1580 -2.7274 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0768 -1.4697 -1.9655 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8491 -1.5836 -2.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5069 1.4327 1.5808 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1841 3.6067 -0.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4298 3.3479 0.8818 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8882 3.5271 2.6068 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4661 3.6548 1.5531 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4573 5.2586 3.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7956 7.6786 3.0567 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3620 9.1728 1.7602 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5304 8.2705 0.3643 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1795 5.8822 0.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3032 0.9044 1.4404 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5334 0.5848 -2.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2426 2.8006 -2.4651 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0381 2.3491 -3.7065 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7734 3.5583 -2.5665 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6867 4.0479 -1.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6873 5.6690 -1.8141 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5504 6.7835 -3.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1739 5.1479 -3.5044 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9785 1.6300 -3.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1148 0.8154 3.9078 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 18 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 30 32 1 0 32 33 2 0 24 34 1 0 34 35 1 0 34 36 1 0 36 37 2 0 36 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 2 0 42 43 1 0 43 44 2 0 44 45 1 0 45 46 2 0 38 47 1 0 47 48 1 0 48 49 2 0 48 50 1 0 50 51 1 0 51 52 1 0 53 52 1 1 53 54 1 0 53 55 2 0 50 56 1 0 56 57 1 0 57 58 2 0 5 59 1 0 59 60 2 0 59 61 1 0 57 10 1 0 33 27 1 0 46 41 1 0 1 62 1 0 1 63 1 0 1 64 1 0 2 65 1 0 2 66 1 0 3 67 1 6 4 68 1 0 4 69 1 0 4 70 1 0 5 71 1 1 6 72 1 0 9 73 1 0 10 74 1 1 11 75 1 0 11 76 1 0 12 77 1 0 12 78 1 0 13 79 1 0 13 80 1 0 14 81 1 0 14 82 1 0 15 83 1 0 18 84 1 6 19 85 1 0 19 86 1 0 20 87 1 0 21 88 1 0 24 89 1 1 25 90 1 0 25 91 1 0 26 92 1 0 26 93 1 0 28 94 1 0 29 95 1 0 31 96 1 0 32 97 1 0 33 98 1 0 35 99 1 0 35100 1 0 35101 1 0 38102 1 1 39103 1 0 39104 1 0 40105 1 0 40106 1 0 42107 1 0 43108 1 0 44109 1 0 45110 1 0 46111 1 0 47112 1 0 50113 1 1 51114 1 0 51115 1 0 52116 1 0 52117 1 0 54118 1 0 54119 1 0 54120 1 0 56121 1 0 61122 1 0 M END PDB for NP0015080 ([Ser6] Nodulapeptin B)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 10.666 0.585 2.044 0.00 0.00 C+0 HETATM 2 C UNK 0 9.820 -0.591 1.688 0.00 0.00 C+0 HETATM 3 C UNK 0 8.707 -0.364 0.723 0.00 0.00 C+0 HETATM 4 C UNK 0 9.314 0.198 -0.543 0.00 0.00 C+0 HETATM 5 C UNK 0 7.447 0.261 1.187 0.00 0.00 C+0 HETATM 6 N UNK 0 6.500 0.399 0.094 0.00 0.00 N+0 HETATM 7 C UNK 0 5.193 -0.169 0.123 0.00 0.00 C+0 HETATM 8 O UNK 0 4.747 -0.769 1.146 0.00 0.00 O+0 HETATM 9 N UNK 0 4.357 -0.082 -1.013 0.00 0.00 N+0 HETATM 10 C UNK 0 3.019 -0.664 -0.973 0.00 0.00 C+0 HETATM 11 C UNK 0 3.326 -2.184 -1.130 0.00 0.00 C+0 HETATM 12 C UNK 0 2.034 -2.853 -1.501 0.00 0.00 C+0 HETATM 13 C UNK 0 1.737 -3.934 -0.471 0.00 0.00 C+0 HETATM 14 C UNK 0 0.301 -3.813 -0.011 0.00 0.00 C+0 HETATM 15 N UNK 0 -0.583 -3.905 -1.145 0.00 0.00 N+0 HETATM 16 C UNK 0 -1.912 -4.394 -1.122 0.00 0.00 C+0 HETATM 17 O UNK 0 -2.336 -4.867 -2.237 0.00 0.00 O+0 HETATM 18 C UNK 0 -2.820 -4.407 0.026 0.00 0.00 C+0 HETATM 19 C UNK 0 -2.719 -5.835 0.605 0.00 0.00 C+0 HETATM 20 O UNK 0 -3.708 -5.906 1.612 0.00 0.00 O+0 HETATM 21 N UNK 0 -2.588 -3.424 1.031 0.00 0.00 N+0 HETATM 22 C UNK 0 -2.724 -2.050 1.016 0.00 0.00 C+0 HETATM 23 O UNK 0 -1.777 -1.383 1.601 0.00 0.00 O+0 HETATM 24 C UNK 0 -3.760 -1.165 0.453 0.00 0.00 C+0 HETATM 25 C UNK 0 -5.044 -1.819 0.048 0.00 0.00 C+0 HETATM 26 C UNK 0 -5.665 -2.474 1.258 0.00 0.00 C+0 HETATM 27 C UNK 0 -6.936 -3.129 0.968 0.00 0.00 C+0 HETATM 28 C UNK 0 -6.970 -4.454 0.598 0.00 0.00 C+0 HETATM 29 C UNK 0 -8.177 -5.090 0.308 0.00 0.00 C+0 HETATM 30 C UNK 0 -9.356 -4.384 0.395 0.00 0.00 C+0 HETATM 31 O UNK 0 -10.581 -4.965 0.118 0.00 0.00 O+0 HETATM 32 C UNK 0 -9.334 -3.058 0.765 0.00 0.00 C+0 HETATM 33 C UNK 0 -8.117 -2.460 1.044 0.00 0.00 C+0 HETATM 34 N UNK 0 -3.233 -0.283 -0.597 0.00 0.00 N+0 HETATM 35 C UNK 0 -3.036 -0.917 -1.907 0.00 0.00 C+0 HETATM 36 C UNK 0 -2.916 1.071 -0.457 0.00 0.00 C+0 HETATM 37 O UNK 0 -3.440 1.841 -1.363 0.00 0.00 O+0 HETATM 38 C UNK 0 -2.095 1.732 0.554 0.00 0.00 C+0 HETATM 39 C UNK 0 -2.351 3.249 0.568 0.00 0.00 C+0 HETATM 40 C UNK 0 -1.531 3.926 1.611 0.00 0.00 C+0 HETATM 41 C UNK 0 -1.771 5.389 1.635 0.00 0.00 C+0 HETATM 42 C UNK 0 -2.794 5.881 2.415 0.00 0.00 C+0 HETATM 43 C UNK 0 -3.009 7.236 2.463 0.00 0.00 C+0 HETATM 44 C UNK 0 -2.208 8.110 1.734 0.00 0.00 C+0 HETATM 45 C UNK 0 -1.179 7.602 0.951 0.00 0.00 C+0 HETATM 46 C UNK 0 -0.992 6.254 0.925 0.00 0.00 C+0 HETATM 47 N UNK 0 -0.703 1.411 0.568 0.00 0.00 N+0 HETATM 48 C UNK 0 0.290 1.663 -0.398 0.00 0.00 C+0 HETATM 49 O UNK 0 1.382 2.252 -0.022 0.00 0.00 O+0 HETATM 50 C UNK 0 0.277 1.344 -1.837 0.00 0.00 C+0 HETATM 51 C UNK 0 -0.199 2.574 -2.597 0.00 0.00 C+0 HETATM 52 C UNK 0 0.716 3.743 -2.329 0.00 0.00 C+0 HETATM 53 S UNK 0 0.191 5.192 -3.271 0.00 0.00 S+0 HETATM 54 C UNK 0 -1.456 5.723 -2.885 0.00 0.00 C+0 HETATM 55 O UNK 0 1.220 6.280 -3.019 0.00 0.00 O+0 HETATM 56 N UNK 0 1.545 0.943 -2.389 0.00 0.00 N+0 HETATM 57 C UNK 0 2.324 -0.198 -2.175 0.00 0.00 C+0 HETATM 58 O UNK 0 2.486 -1.004 -3.192 0.00 0.00 O+0 HETATM 59 C UNK 0 7.539 1.467 2.024 0.00 0.00 C+0 HETATM 60 O UNK 0 6.932 2.530 1.678 0.00 0.00 O+0 HETATM 61 O UNK 0 8.251 1.553 3.208 0.00 0.00 O+0 HETATM 62 H UNK 0 10.304 1.519 1.620 0.00 0.00 H+0 HETATM 63 H UNK 0 10.791 0.698 3.151 0.00 0.00 H+0 HETATM 64 H UNK 0 11.694 0.446 1.575 0.00 0.00 H+0 HETATM 65 H UNK 0 9.438 -1.077 2.644 0.00 0.00 H+0 HETATM 66 H UNK 0 10.501 -1.356 1.207 0.00 0.00 H+0 HETATM 67 H UNK 0 8.428 -1.478 0.415 0.00 0.00 H+0 HETATM 68 H UNK 0 9.955 1.099 -0.329 0.00 0.00 H+0 HETATM 69 H UNK 0 8.601 0.483 -1.313 0.00 0.00 H+0 HETATM 70 H UNK 0 10.008 -0.548 -1.015 0.00 0.00 H+0 HETATM 71 H UNK 0 6.963 -0.520 1.883 0.00 0.00 H+0 HETATM 72 H UNK 0 6.790 0.936 -0.742 0.00 0.00 H+0 HETATM 73 H UNK 0 4.713 0.396 -1.880 0.00 0.00 H+0 HETATM 74 H UNK 0 2.519 -0.615 -0.019 0.00 0.00 H+0 HETATM 75 H UNK 0 4.101 -2.321 -1.890 0.00 0.00 H+0 HETATM 76 H UNK 0 3.645 -2.539 -0.144 0.00 0.00 H+0 HETATM 77 H UNK 0 2.195 -3.333 -2.510 0.00 0.00 H+0 HETATM 78 H UNK 0 1.192 -2.138 -1.605 0.00 0.00 H+0 HETATM 79 H UNK 0 1.944 -4.907 -0.966 0.00 0.00 H+0 HETATM 80 H UNK 0 2.376 -3.755 0.418 0.00 0.00 H+0 HETATM 81 H UNK 0 0.149 -4.619 0.741 0.00 0.00 H+0 HETATM 82 H UNK 0 0.231 -2.791 0.475 0.00 0.00 H+0 HETATM 83 H UNK 0 -0.183 -3.574 -2.066 0.00 0.00 H+0 HETATM 84 H UNK 0 -3.875 -4.392 -0.365 0.00 0.00 H+0 HETATM 85 H UNK 0 -1.770 -6.026 1.097 0.00 0.00 H+0 HETATM 86 H UNK 0 -2.984 -6.533 -0.185 0.00 0.00 H+0 HETATM 87 H UNK 0 -3.810 -6.862 1.825 0.00 0.00 H+0 HETATM 88 H UNK 0 -2.245 -3.831 1.971 0.00 0.00 H+0 HETATM 89 H UNK 0 -4.119 -0.474 1.308 0.00 0.00 H+0 HETATM 90 H UNK 0 -5.740 -0.946 -0.180 0.00 0.00 H+0 HETATM 91 H UNK 0 -5.046 -2.418 -0.841 0.00 0.00 H+0 HETATM 92 H UNK 0 -5.846 -1.653 1.994 0.00 0.00 H+0 HETATM 93 H UNK 0 -4.945 -3.165 1.768 0.00 0.00 H+0 HETATM 94 H UNK 0 -6.080 -5.060 0.514 0.00 0.00 H+0 HETATM 95 H UNK 0 -8.227 -6.127 0.019 0.00 0.00 H+0 HETATM 96 H UNK 0 -10.965 -4.960 -0.799 0.00 0.00 H+0 HETATM 97 H UNK 0 -10.226 -2.479 0.842 0.00 0.00 H+0 HETATM 98 H UNK 0 -8.113 -1.409 1.336 0.00 0.00 H+0 HETATM 99 H UNK 0 -2.966 -0.158 -2.727 0.00 0.00 H+0 HETATM 100 H UNK 0 -2.077 -1.470 -1.966 0.00 0.00 H+0 HETATM 101 H UNK 0 -3.849 -1.584 -2.196 0.00 0.00 H+0 HETATM 102 H UNK 0 -2.507 1.433 1.581 0.00 0.00 H+0 HETATM 103 H UNK 0 -2.184 3.607 -0.445 0.00 0.00 H+0 HETATM 104 H UNK 0 -3.430 3.348 0.882 0.00 0.00 H+0 HETATM 105 H UNK 0 -1.888 3.527 2.607 0.00 0.00 H+0 HETATM 106 H UNK 0 -0.466 3.655 1.553 0.00 0.00 H+0 HETATM 107 H UNK 0 -3.457 5.259 3.004 0.00 0.00 H+0 HETATM 108 H UNK 0 -3.796 7.679 3.057 0.00 0.00 H+0 HETATM 109 H UNK 0 -2.362 9.173 1.760 0.00 0.00 H+0 HETATM 110 H UNK 0 -0.530 8.271 0.364 0.00 0.00 H+0 HETATM 111 H UNK 0 -0.180 5.882 0.302 0.00 0.00 H+0 HETATM 112 H UNK 0 -0.303 0.904 1.440 0.00 0.00 H+0 HETATM 113 H UNK 0 -0.533 0.585 -2.049 0.00 0.00 H+0 HETATM 114 H UNK 0 -1.243 2.801 -2.465 0.00 0.00 H+0 HETATM 115 H UNK 0 -0.038 2.349 -3.707 0.00 0.00 H+0 HETATM 116 H UNK 0 1.773 3.558 -2.567 0.00 0.00 H+0 HETATM 117 H UNK 0 0.687 4.048 -1.242 0.00 0.00 H+0 HETATM 118 H UNK 0 -1.687 5.669 -1.814 0.00 0.00 H+0 HETATM 119 H UNK 0 -1.550 6.784 -3.215 0.00 0.00 H+0 HETATM 120 H UNK 0 -2.174 5.148 -3.504 0.00 0.00 H+0 HETATM 121 H UNK 0 1.978 1.630 -3.114 0.00 0.00 H+0 HETATM 122 H UNK 0 8.115 0.815 3.908 0.00 0.00 H+0 CONECT 1 2 62 63 64 CONECT 2 1 3 65 66 CONECT 3 2 4 5 67 CONECT 4 3 68 69 70 CONECT 5 3 6 59 71 CONECT 6 5 7 72 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 73 CONECT 10 9 11 57 74 CONECT 11 10 12 75 76 CONECT 12 11 13 77 78 CONECT 13 12 14 79 80 CONECT 14 13 15 81 82 CONECT 15 14 16 83 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 21 84 CONECT 19 18 20 85 86 CONECT 20 19 87 CONECT 21 18 22 88 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 25 34 89 CONECT 25 24 26 90 91 CONECT 26 25 27 92 93 CONECT 27 26 28 33 CONECT 28 27 29 94 CONECT 29 28 30 95 CONECT 30 29 31 32 CONECT 31 30 96 CONECT 32 30 33 97 CONECT 33 32 27 98 CONECT 34 24 35 36 CONECT 35 34 99 100 101 CONECT 36 34 37 38 CONECT 37 36 CONECT 38 36 39 47 102 CONECT 39 38 40 103 104 CONECT 40 39 41 105 106 CONECT 41 40 42 46 CONECT 42 41 43 107 CONECT 43 42 44 108 CONECT 44 43 45 109 CONECT 45 44 46 110 CONECT 46 45 41 111 CONECT 47 38 48 112 CONECT 48 47 49 50 CONECT 49 48 CONECT 50 48 51 56 113 CONECT 51 50 52 114 115 CONECT 52 51 53 116 117 CONECT 53 52 54 55 CONECT 54 53 118 119 120 CONECT 55 53 CONECT 56 50 57 121 CONECT 57 56 58 10 CONECT 58 57 CONECT 59 5 60 61 CONECT 60 59 CONECT 61 59 122 CONECT 62 1 CONECT 63 1 CONECT 64 1 CONECT 65 2 CONECT 66 2 CONECT 67 3 CONECT 68 4 CONECT 69 4 CONECT 70 4 CONECT 71 5 CONECT 72 6 CONECT 73 9 CONECT 74 10 CONECT 75 11 CONECT 76 11 CONECT 77 12 CONECT 78 12 CONECT 79 13 CONECT 80 13 CONECT 81 14 CONECT 82 14 CONECT 83 15 CONECT 84 18 CONECT 85 19 CONECT 86 19 CONECT 87 20 CONECT 88 21 CONECT 89 24 CONECT 90 25 CONECT 91 25 CONECT 92 26 CONECT 93 26 CONECT 94 28 CONECT 95 29 CONECT 96 31 CONECT 97 32 CONECT 98 33 CONECT 99 35 CONECT 100 35 CONECT 101 35 CONECT 102 38 CONECT 103 39 CONECT 104 39 CONECT 105 40 CONECT 106 40 CONECT 107 42 CONECT 108 43 CONECT 109 44 CONECT 110 45 CONECT 111 46 CONECT 112 47 CONECT 113 50 CONECT 114 51 CONECT 115 51 CONECT 116 52 CONECT 117 52 CONECT 118 54 CONECT 119 54 CONECT 120 54 CONECT 121 56 CONECT 122 61 MASTER 0 0 0 0 0 0 0 0 122 0 248 0 END SMILES for NP0015080 ([Ser6] Nodulapeptin B)[H]OC(=O)[C@@]([H])(N([H])C(=O)N([H])[C@@]1([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])O[H])C([H])([H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])[S@](=O)C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] INCHI for NP0015080 ([Ser6] Nodulapeptin B)InChI=1S/C42H61N7O11S/c1-5-26(2)35(41(57)58)48-42(59)47-30-13-9-10-23-43-36(52)33(25-50)46-39(55)34(21-17-28-14-18-29(51)19-15-28)49(3)40(56)32(20-16-27-11-7-6-8-12-27)45-38(54)31(44-37(30)53)22-24-61(4)60/h6-8,11-12,14-15,18-19,26,30-35,50-51H,5,9-10,13,16-17,20-25H2,1-4H3,(H,43,52)(H,44,53)(H,45,54)(H,46,55)(H,57,58)(H2,47,48,59)/t26-,30+,31+,32-,33+,34-,35-,61+/m0/s1 3D Structure for NP0015080 ([Ser6] Nodulapeptin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C42H61N7O11S | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 872.0500 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 871.41498 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S,3S)-2-({[(3R,6S,9S,12R,15R)-3-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethyl]-12-{2-[(R)-methanesulfinyl]ethyl}-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}amino)-3-methylpentanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S,3S)-2-({[(3R,6S,9S,12R,15R)-3-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethyl]-12-{2-[(R)-methanesulfinyl]ethyl}-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}amino)-3-methylpentanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCC(C)C(NC(=O)NC1CCCCNC(=O)C(CO)NC(=O)C(CCC2=CC=C(O)C=C2)N(C)C(=O)C(CCC2=CC=CC=C2)NC(=O)C(CCS(C)=O)NC1=O)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C42H61N7O11S/c1-5-26(2)35(41(57)58)48-42(59)47-30-13-9-10-23-43-36(52)33(25-50)46-39(55)34(21-17-28-14-18-29(51)19-15-28)49(3)40(56)32(20-16-27-11-7-6-8-12-27)45-38(54)31(44-37(30)53)22-24-61(4)60/h6-8,11-12,14-15,18-19,26,30-35,50-51H,5,9-10,13,16-17,20-25H2,1-4H3,(H,43,52)(H,44,53)(H,45,54)(H,46,55)(H,57,58)(H2,47,48,59) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | HPWAFILCPDHQOK-UHFFFAOYSA-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 | NPA028891 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 146684903 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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