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概要配置情報関連するPDBエントリー

PRD_002513

概要
名称:all-D Helicon Polypeptide FP40926
組成式:C86 H116 N22 O24 S3
化学式量:1938.169
分子種別:peptide-like
ポリマー配列:ACE, DPR, DHI, DGL, MED, DCY, DTY, DTR, DAL, DAS, DAL, DTY, DCY, DAR, DTY, DSN, 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-acetylprolyl-3-(1H-imidazol-3-ium-4-yl)-D-alanyl-D-alpha-glutamyl-D-methionyl-D-cysteinyl-D-tyrosyl-D-tryptophyl-D-alanyl-D-alpha-aspartyl-D-alanyl-D-tyrosyl-D-cysteinyl-N~5~-[amino(iminio)methyl]-D-ornithyl-D-tyrosyl-D-serinamide
OpenEye OEToolkits2.0.7[azanyl-[[(4~{R})-5-[[(2~{R})-1-[[(2~{R})-1-azanyl-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]amino]-4-[[(2~{S})-2-[[(2~{R})-2-[[(2~{R})-2-[[(2~{R})-2-[[(2~{R})-2-[[(2~{R})-2-[[(2~{R})-2-[[(2~{S})-2-[[(2~{R})-2-[[(2~{R})-2-[[(2~{R})-2-[[(2~{R})-1-ethanoylpyrrolidin-2-yl]carbonylamino]-3-(1~{H}-imidazol-3-ium-4-yl)propanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1~{H}-indol-3-yl)propanoyl]amino]propanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanyl-propanoyl]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
SMILESACDLabs12.01Oc1ccc(cc1)CC(NC(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)C(C)NC(=O)C(Cc1c[NH]c2ccccc21)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CS)NC(=O)C(CCSC)NC(=O)C(CCC(=O)O)NC(=O)C(Cc1[nH+]c[NH]c1)NC(=O)C1CCCN1C(=O)C)C(=O)NC(CS)C(=O)NC(CCCNC(=[NH2+])N)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CO)C(N)=O
SMILES_CANONICALCACTVS3.385CSCC[C@@H](NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@@H](Cc1c[nH]c[nH+]1)NC(=O)C2CCCN2C(C)=O)C(=O)N[C@H](CS)C(=O)N[C@H](Cc3ccc(O)cc3)C(=O)N[C@H](Cc4c[nH]c5ccccc45)C(=O)N[C@H](C)C(=O)N[C@H](CC(O)=O)C(=O)N[C@H](C)C(=O)N[C@H](Cc6ccc(O)cc6)C(=O)N[C@H](CS)C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)N[C@H](Cc7ccc(O)cc7)C(=O)N[C@H](CO)C(N)=O
SMILESCACTVS3.385CSCC[CH](NC(=O)[CH](CCC(O)=O)NC(=O)[CH](Cc1c[nH]c[nH+]1)NC(=O)C2CCCN2C(C)=O)C(=O)N[CH](CS)C(=O)N[CH](Cc3ccc(O)cc3)C(=O)N[CH](Cc4c[nH]c5ccccc45)C(=O)N[CH](C)C(=O)N[CH](CC(O)=O)C(=O)N[CH](C)C(=O)N[CH](Cc6ccc(O)cc6)C(=O)N[CH](CS)C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)N[CH](Cc7ccc(O)cc7)C(=O)N[CH](CO)C(N)=O
SMILES_CANONICALOpenEye OEToolkits2.0.7C[C@H](C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@H](Cc1ccc(cc1)O)C(=O)N[C@H](CS)C(=O)N[C@H](CCCNC(=[NH2+])N)C(=O)N[C@H](Cc2ccc(cc2)O)C(=O)N[C@H](CO)C(=O)N)NC(=O)[C@@H](Cc3c[nH]c4c3cccc4)NC(=O)[C@@H](Cc5ccc(cc5)O)NC(=O)[C@@H](CS)NC(=O)[C@@H](CCSC)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](Cc6c[nH]c[nH+]6)NC(=O)[C@H]7CCCN7C(=O)C
SMILESOpenEye OEToolkits2.0.7CC(C(=O)NC(CC(=O)O)C(=O)NC(C)C(=O)NC(Cc1ccc(cc1)O)C(=O)NC(CS)C(=O)NC(CCCNC(=[NH2+])N)C(=O)NC(Cc2ccc(cc2)O)C(=O)NC(CO)C(=O)N)NC(=O)C(Cc3c[nH]c4c3cccc4)NC(=O)C(Cc5ccc(cc5)O)NC(=O)C(CS)NC(=O)C(CCSC)NC(=O)C(CCC(=O)O)NC(=O)C(Cc6c[nH]c[nH+]6)NC(=O)C7CCCN7C(=O)C

222926

件を2024-07-24に公開中

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