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Summary Geometry Related PDB entries

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

Program	Version	Name
ACDLabs	12.01	(2Z)-4-[(3S)-1-benzyl-3-(4-chlorobenzyl)piperidin-3-yl]-2-hydroxy-4-oxobut-2-enoic acid
OpenEye OEToolkits	1.9.2	(Z)-4-[(3S)-3-[(4-chlorophenyl)methyl]-1-(phenylmethyl)piperidin-3-yl]-2-oxidanyl-4-oxidanylidene-but-2-enoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C(\O)=C\C(=O)C2(CCCN(Cc1ccccc1)C2)Cc3ccc(Cl)cc3
InChI	InChI	1.03	InChI=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
InChIKey	InChI	1.03	KBXVCUKTDOSDRY-BXDIUNCMSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)C(/O)=C/C(=O)[C@@]1(CCCN(Cc2ccccc2)C1)Cc3ccc(Cl)cc3
SMILES	CACTVS	3.385	OC(=O)C(O)=CC(=O)[C]1(CCCN(Cc2ccccc2)C1)Cc3ccc(Cl)cc3
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1ccc(cc1)CN2CCC[C@@](C2)(Cc3ccc(cc3)Cl)C(=O)/C=C(/C(=O)O)\O
SMILES	OpenEye OEToolkits	1.9.2	c1ccc(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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