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概要配置情報関連するPDBエントリー

PRD_002441

概要
名称:Myxovalargin B
組成式:C80 H136 N21 O17
化学式量:1664.066
分子種別:peptide-like
ポリマー配列:ALQ, RXL, ALA, MAA, DVA, DVA, IB9, DVA, RXL, DAR, VAL, DVA, RX9, DAL, DHV, AG2
非ポリマー要素:
PDB中の表現:polymer

プログラムバージョン表記
OpenEye OEToolkits2.0.7[azanyl-[[(4~{R})-5-[[(2~{S})-1-[[(2~{R})-1-[[(~{E})-1-[[(2~{R})-1-[[(2~{R})-1-(4-carbamimidamidobutylamino)-3-methyl-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-3-methyl-1-oxidanylidene-pent-2-en-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-4-[[2-[[(2~{R})-2-[[(3~{S})-3-(4-hydroxyphenyl)-3-[[(2~{R})-3-methyl-2-[[(2~{R})-3-methyl-2-[[(2~{S})-2-[methyl-[(2~{S})-2-[[3-methyl-2-(2-methylpropanoylamino)but-2-enoyl]amino]propanoyl]amino]propanoyl]amino]butanoyl]amino]butanoyl]amino]propanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-but-2-enoyl]amino]-5-oxidanylidene-pentyl]amino]methylidene]azanium

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILES_CANONICALCACTVS3.385CC/C(C)=C(/NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)C(NC(=O)[C@H](NC(=O)C[C@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](C)N(C)C(=O)[C@H](C)NC(=O)C(NC(=O)C(C)C)=C(C)C)C(C)C)C(C)C)c1ccc(O)cc1)C(C)C)=C(C)C)C(C)C)C(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](C(=O)NCCCCNC(N)=N)C(C)(C)O
SMILESCACTVS3.385CCC(C)=C(NC(=O)[CH](NC(=O)[CH](NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)C(NC(=O)[CH](NC(=O)C[CH](NC(=O)[CH](NC(=O)[CH](NC(=O)[CH](C)N(C)C(=O)[CH](C)NC(=O)C(NC(=O)C(C)C)=C(C)C)C(C)C)C(C)C)c1ccc(O)cc1)C(C)C)=C(C)C)C(C)C)C(C)C)C(=O)N[CH](C)C(=O)N[CH](C(=O)NCCCCNC(N)=N)C(C)(C)O
SMILES_CANONICALOpenEye OEToolkits2.0.7CC/C(=C(\C(=O)N[C@H](C)C(=O)N[C@@H](C(=O)NCCCCNC(=N)N)C(C)(C)O)/NC(=O)[C@@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CCCNC(=[NH2+])N)NC(=O)C(=C(C)C)NC(=O)[C@@H](C(C)C)NC(=O)C[C@@H](c1ccc(cc1)O)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](C(C)C)NC(=O)[C@H](C)N(C)C(=O)[C@H](C)NC(=O)C(=C(C)C)NC(=O)C(C)C)/C
SMILESOpenEye OEToolkits2.0.7CCC(=C(C(=O)NC(C)C(=O)NC(C(=O)NCCCCNC(=N)N)C(C)(C)O)NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)C(CCCNC(=[NH2+])N)NC(=O)C(=C(C)C)NC(=O)C(C(C)C)NC(=O)CC(c1ccc(cc1)O)NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)C(C)N(C)C(=O)C(C)NC(=O)C(=C(C)C)NC(=O)C(C)C)C

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件を2024-11-06に公開中

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