BioLiP

PDB

BioLiP

PDB CCD ID:

A1AFA

Number of entries in BioLiP:

Chemical formula:

C16 H13 Cl2 N O3

InChI:

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:

KDUPLHIWRBQFEC-AWEZNQCLSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)[CH](Cc1ccccc1)NC(=O)c2ccc(Cl)cc2Cl
OpenEye OEToolkits 2.0.7	c1ccc(cc1)C[C@@H](C(=O)O)NC(=O)c2ccc(cc2Cl)Cl
OpenEye OEToolkits 2.0.7	c1ccc(cc1)CC(C(=O)O)NC(=O)c2ccc(cc2Cl)Cl
CACTVS 3.385	OC(=O)[C@H](Cc1ccccc1)NC(=O)c2ccc(Cl)cc2Cl
ACDLabs 12.01	O=C(NC(Cc1ccccc1)C(=O)O)c1ccc(Cl)cc1Cl

Name:

N-(2,4-dichlorobenzoyl)-L-phenylalanine

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).