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CI3

Summary
Name:(2Z)-4-[(3S)-1-benzyl-3-(4-chlorobenzyl)piperidin-3-yl]-2-hydroxy-4-oxobut-2-enoic acid
Formula:C23 H24 Cl N O4
Formal charge:0
Formula weight:413.894 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(2Z)-4-[(3S)-1-benzyl-3-(4-chlorobenzyl)piperidin-3-yl]-2-hydroxy-4-oxobut-2-enoic acid
OpenEye OEToolkits1.9.2(Z)-4-[(3S)-3-[(4-chlorophenyl)methyl]-1-(phenylmethyl)piperidin-3-yl]-2-oxidanyl-4-oxidanylidene-but-2-enoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(O)C(\O)=C\C(=O)C2(CCCN(Cc1ccccc1)C2)Cc3ccc(Cl)cc3
InChIInChI1.03InChI=1S/C23H24ClNO4/c24-19-9-7-17(8-10-19)14-23(21(27)13-20(26)22(28)29)11-4-12-25(16-23)15-18-5-2-1-3-6-18/h1-3,5-10,13,26H,4,11-12,14-16H2,(H,28,29)/b20-13-/t23-/m0/s1
InChIKeyInChI1.03KBXVCUKTDOSDRY-BXDIUNCMSA-N
SMILES_CANONICALCACTVS3.385OC(=O)C(/O)=C/C(=O)[C@@]1(CCCN(Cc2ccccc2)C1)Cc3ccc(Cl)cc3
SMILESCACTVS3.385OC(=O)C(O)=CC(=O)[C]1(CCCN(Cc2ccccc2)C1)Cc3ccc(Cl)cc3
SMILES_CANONICALOpenEye OEToolkits1.9.2c1ccc(cc1)CN2CCC[C@@](C2)(Cc3ccc(cc3)Cl)C(=O)/C=C(/C(=O)O)\O
SMILESOpenEye OEToolkits1.9.2c1ccc(cc1)CN2CCCC(C2)(Cc3ccc(cc3)Cl)C(=O)C=C(C(=O)O)O

225158

PDB entries from 2024-09-18

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