BioLiP

PDB

BioLiP

PDB CCD ID:

FE3

Number of entries in BioLiP:

Chemical formula:

C9 H10 Cl N O2

InChI:

InChI=1S/C9H10ClNO2/c10-8-5-7(9(12)13)2-1-6(8)3-4-11/h1-2,5H,3-4,11H2,(H,12,13)

InChIKey:

YJVHGANWEFKXDQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	NCCc1ccc(cc1Cl)C(O)=O
OpenEye OEToolkits 1.5.0	c1cc(c(cc1C(=O)O)Cl)CCN
ACDLabs 10.04	Clc1cc(ccc1CCN)C(=O)O

Name:

4-(2-aminoethyl)-3-chlorobenzoic acid

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).