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概要配置情報関連するPDBエントリー

PRD_002512

概要
名称:all-D Helicon Polypeptide FP40914
組成式:C92 H114 N20 O22 S2
化学式量:1916.14
分子種別:peptide-like
ポリマー配列:ACE, DPR, DTR, DGL, DAS, DCY, DAL, DTR, DPN, DAL, DTR, DAL, DCY, DTY, DSG, DIL, NH2
非ポリマー要素:
BIRDクラス:Substrate analog
PDB中の表現:polymer

プログラムバージョン表記
ACDLabs12.011-acetyl-D-prolyl-D-tryptophyl-D-alpha-glutamyl-D-alpha-aspartyl-D-cysteinyl-D-alanyl-D-tryptophyl-D-phenylalanyl-D-alanyl-D-tryptophyl-D-alanyl-D-cysteinyl-D-tyrosyl-D-asparaginyl-D-isoleucinamide
OpenEye OEToolkits2.0.7(4~{R})-5-[[(2~{R})-1-[[(2~{S})-1-[[(2~{R})-1-[[(2~{R})-1-[[(2~{R})-1-[[(2~{R})-1-[[(2~{R})-1-[[(2~{R})-1-[[(2~{S})-1-[[(2~{R})-1-[[(2~{R})-4-azanyl-1-[[(2~{R},3~{R})-1-azanyl-3-methyl-1-oxidanylidene-pentan-2-yl]amino]-1,4-bis(oxidanylidene)butan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-3-(1~{H}-indol-3-yl)-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3-(1~{H}-indol-3-yl)-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-4-oxidanyl-1,4-bis(oxidanylidene)butan-2-yl]amino]-4-[[(2~{R})-2-[[(2~{R})-1-ethanoylpyrrolidin-2-yl]carbonylamino]-3-(1~{H}-indol-3-yl)propanoyl]amino]-5-oxidanylidene-pentanoic acid

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01CC(NC(=O)C(Cc1c[NH]c2ccccc21)NC(=O)C(C)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1c[NH]c2ccccc21)NC(=O)C(C)NC(=O)C(CS)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(Cc1c[NH]c2ccccc21)NC(=O)C1CCCN1C(=O)C)C(=O)NC(CS)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(N)=O)C(=O)NC(C(N)=O)C(C)CC
SMILES_CANONICALCACTVS3.385CC[C@@H](C)[C@@H](NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CS)NC(=O)[C@@H](C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C)NC(=O)[C@@H](Cc4ccccc4)NC(=O)[C@@H](Cc5c[nH]c6ccccc56)NC(=O)[C@@H](C)NC(=O)[C@@H](CS)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@@H](Cc7c[nH]c8ccccc78)NC(=O)[C@H]9CCCN9C(C)=O)C(N)=O
SMILESCACTVS3.385CC[CH](C)[CH](NC(=O)[CH](CC(N)=O)NC(=O)[CH](Cc1ccc(O)cc1)NC(=O)[CH](CS)NC(=O)[CH](C)NC(=O)[CH](Cc2c[nH]c3ccccc23)NC(=O)[CH](C)NC(=O)[CH](Cc4ccccc4)NC(=O)[CH](Cc5c[nH]c6ccccc56)NC(=O)[CH](C)NC(=O)[CH](CS)NC(=O)[CH](CC(O)=O)NC(=O)[CH](CCC(O)=O)NC(=O)[CH](Cc7c[nH]c8ccccc78)NC(=O)[CH]9CCCN9C(C)=O)C(N)=O
SMILES_CANONICALOpenEye OEToolkits2.0.7CC[C@@H](C)[C@H](C(=O)N)NC(=O)[C@@H](CC(=O)N)NC(=O)[C@@H](Cc1ccc(cc1)O)NC(=O)[C@@H](CS)NC(=O)[C@@H](C)NC(=O)[C@@H](Cc2c[nH]c3c2cccc3)NC(=O)[C@@H](C)NC(=O)[C@@H](Cc4ccccc4)NC(=O)[C@@H](Cc5c[nH]c6c5cccc6)NC(=O)[C@@H](C)NC(=O)[C@@H](CS)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](Cc7c[nH]c8c7cccc8)NC(=O)[C@H]9CCCN9C(=O)C
SMILESOpenEye OEToolkits2.0.7CCC(C)C(C(=O)N)NC(=O)C(CC(=O)N)NC(=O)C(Cc1ccc(cc1)O)NC(=O)C(CS)NC(=O)C(C)NC(=O)C(Cc2c[nH]c3c2cccc3)NC(=O)C(C)NC(=O)C(Cc4ccccc4)NC(=O)C(Cc5c[nH]c6c5cccc6)NC(=O)C(C)NC(=O)C(CS)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(Cc7c[nH]c8c7cccc8)NC(=O)C9CCCN9C(=O)C

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件を2024-07-24に公開中

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