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Summary Geometry Related PDB entries

A1AFA

Summary

Name:	N-(2,4-dichlorobenzoyl)-L-phenylalanine
Formula:	C16 H13 Cl2 N O3
Formal charge:	0
Formula weight:	338.185 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-(2,4-dichlorobenzoyl)-L-phenylalanine
OpenEye OEToolkits	2.0.7	(2~{S})-2-[(2,4-dichlorophenyl)carbonylamino]-3-phenyl-propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NC(Cc1ccccc1)C(=O)O)c1ccc(Cl)cc1Cl
InChI	InChI	1.06	InChI=1S/C16H13Cl2NO3/c17-11-6-7-12(13(18)9-11)15(20)19-14(16(21)22)8-10-4-2-1-3-5-10/h1-7,9,14H,8H2,(H,19,20)(H,21,22)/t14-/m0/s1
InChIKey	InChI	1.06	KDUPLHIWRBQFEC-AWEZNQCLSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)[C@H](Cc1ccccc1)NC(=O)c2ccc(Cl)cc2Cl
SMILES	CACTVS	3.385	OC(=O)[CH](Cc1ccccc1)NC(=O)c2ccc(Cl)cc2Cl
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)C[C@@H](C(=O)O)NC(=O)c2ccc(cc2Cl)Cl
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)CC(C(=O)O)NC(=O)c2ccc(cc2Cl)Cl

250835

PDB entries from 2026-03-18

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