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PRD_000331

概要
名称:N-[(benzyloxy)carbonyl]-L-alpha-aspartyl-L-alpha-glutamyl-L-valyl-L-aspartic acid
組成式:C26 H34 N4 O12
化学式量:594.568
分子種別:peptide-like
ポリマー配列:PHQ, ASP, GLU, VAL, ASA
非ポリマー要素:
BIRDクラス:Inhibitor
PDB中の表現:polymer
Families:FAM_000262

プログラムバージョン表記
ACDLabs12.01N-[(benzyloxy)carbonyl]-D-alpha-aspartyl-L-alpha-glutamyl-N-[(2R)-1-carboxy-3-oxopropan-2-yl]-L-valinamide
OpenEye OEToolkits1.7.6(4S)-5-[[(2S)-3-methyl-1-[[(2S)-4-oxidanyl-1,4-bis(oxidanylidene)butan-2-yl]amino]-1-oxidanylidene-butan-2-yl]amino]-5-oxidanylidene-4-[[(2R)-4-oxidanyl-4-oxidanylidene-2-(phenylmethoxycarbonylamino)butanoyl]amino]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
SMILESACDLabs12.01O=C(O)CC(C=O)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)OCc1ccccc1)CC(=O)O)CCC(=O)O)C(C)C
InChIInChI1.03InChI=1S/C26H34N4O12/c1-14(2)22(25(40)27-16(12-31)10-20(34)35)30-23(38)17(8-9-19(32)33)28-24(39)18(11-21(36)37)29-26(41)42-13-15-6-4-3-5-7-15/h3-7,12,14,16-18,22H,8-11,13H2,1-2H3,(H,27,40)(H,28,39)(H,29,41)(H,30,38)(H,32,33)(H,34,35)(H,36,37)
InChIKeyInChI1.03QHLKOSYBUIXADG-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.370CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](CC(O)=O)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(O)=O)C=O
SMILESCACTVS3.370CC(C)[CH](NC(=O)[CH](CCC(O)=O)NC(=O)[CH](CC(O)=O)NC(=O)OCc1ccccc1)C(=O)N[CH](CC(O)=O)C=O
SMILES_CANONICALOpenEye OEToolkits1.7.6CC(C)[C@@H](C(=O)N[C@@H](CC(=O)O)C=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CC(=O)O)NC(=O)OCc1ccccc1
SMILESOpenEye OEToolkits1.7.6CC(C)C(C(=O)NC(CC(=O)O)C=O)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)OCc1ccccc1

222036

件を2024-07-03に公開中

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