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概要配置情報PCM/PTM関連するPDBエントリー

CH7

概要
表記:[(4Z)-4-(4-HYDROXYBENZYLIDENE)-5-OXO-2-(3,4,5,6-TETRAHYDROPYRIDIN-2-YL)-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETIC ACID
別名:CHROMOPHORE (LYS-TYR-GLY)
組成式:C17 H17 N3 O4
電荷:0
化学式量:327.335 Da
分子種別:L-PEPTIDE LINKING

化合物名

プログラムバージョン表記
ACDLabs10.04[(4Z)-4-[(4-hydroxyphenyl)methylidene]-5-oxo-2-(3,4,5,6-tetrahydropyridin-2-yl)-4,5-dihydro-1H-imidazol-1-yl]acetic acid
OpenEye OEToolkits1.5.02-[(4Z)-4-[(4-hydroxyphenyl)methylidene]-5-oxo-2-(3,4,5,6-tetrahydropyridin-2-yl)imidazol-1-yl]ethanoic 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
SMILESACDLabs10.04O=C2C(\N=C(C1=NCCCC1)N2CC(=O)O)=C\c3ccc(O)cc3
SMILES_CANONICALCACTVS3.341OC(=O)CN1C(=O)C(=C/c2ccc(O)cc2)/N=C1C3=NCCCC3
SMILESCACTVS3.341OC(=O)CN1C(=O)C(=Cc2ccc(O)cc2)N=C1C3=NCCCC3
SMILES_CANONICALOpenEye OEToolkits1.5.0c1cc(ccc1\C=C/2\C(=O)N(C(=N2)C3=NCCCC3)CC(=O)O)O
SMILESOpenEye OEToolkits1.5.0c1cc(ccc1C=C2C(=O)N(C(=N2)C3=NCCCC3)CC(=O)O)O
InChIInChI1.03InChI=1S/C17H17N3O4/c21-12-6-4-11(5-7-12)9-14-17(24)20(10-15(22)23)16(19-14)13-3-1-2-8-18-13/h4-7,9,21H,1-3,8,10H2,(H,22,23)/b14-9-
InChIKeyInChI1.03KWTZIKNBXSFKTQ-ZROIWOOFSA-N

252816

件を2026-04-29に公開中

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