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Summary Geometry Related PDB entries

VJX

Summary

Name:	Rebamipide
Synonyms:	N-(4-chlorobenzoyl)-3-(2-oxo-1,2-dihydroquinolin-4-yl)-L-alanine
Formula:	C19 H15 Cl N2 O4
Formal charge:	0
Formula weight:	370.786 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-(4-chlorobenzoyl)-3-(2-oxo-1,2-dihydroquinolin-4-yl)-L-alanine
OpenEye OEToolkits	2.0.7	(2~{S})-2-[(4-chlorophenyl)carbonylamino]-3-(2-oxidanylidene-1~{H}-quinolin-4-yl)propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1ccc(cc1)C(=O)NC(CC1=CC(=O)Nc2ccccc21)C(=O)O
InChI	InChI	1.06	InChI=1S/C19H15ClN2O4/c20-13-7-5-11(6-8-13)18(24)22-16(19(25)26)9-12-10-17(23)21-15-4-2-1-3-14(12)15/h1-8,10,16H,9H2,(H,21,23)(H,22,24)(H,25,26)/t16-/m0/s1
InChIKey	InChI	1.06	ALLWOAVDORUJLA-INIZCTEOSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)[C@H](CC1=CC(=O)Nc2ccccc12)NC(=O)c3ccc(Cl)cc3
SMILES	CACTVS	3.385	OC(=O)[CH](CC1=CC(=O)Nc2ccccc12)NC(=O)c3ccc(Cl)cc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)C(=CC(=O)N2)C[C@@H](C(=O)O)NC(=O)c3ccc(cc3)Cl
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)C(=CC(=O)N2)CC(C(=O)O)NC(=O)c3ccc(cc3)Cl

227344

數據於2024-11-13公開中

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