BioLiP

PDB

BioLiP

PDB CCD ID:

3FK

Number of entries in BioLiP:

Chemical formula:

C10 H11 Cl2 N O2

InChI:

InChI=1S/C10H11Cl2NO2/c1-13(2)9(10(14)15)6-3-7(11)5-8(12)4-6/h3-5,9H,1-2H3,(H,14,15)/t9-/m1/s1

InChIKey:

FBZPIHFBJZHLPX-SECBINFHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CN(C)[C@H](c1cc(cc(c1)Cl)Cl)C(=O)O
CACTVS 3.385	CN(C)[CH](C(O)=O)c1cc(Cl)cc(Cl)c1
CACTVS 3.385	CN(C)[C@@H](C(O)=O)c1cc(Cl)cc(Cl)c1
OpenEye OEToolkits 1.7.6	CN(C)C(c1cc(cc(c1)Cl)Cl)C(=O)O
ACDLabs 12.01	Clc1cc(cc(Cl)c1)C(C(=O)O)N(C)C

Name:

(2R)-(3,5-dichlorophenyl)(dimethylamino)ethanoic acid

ZINC:

ZINC000037425148

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).