BioLiP

PDB

BioLiP

PDB CCD ID:

A1B7U

Number of entries in BioLiP:

Chemical formula:

C22 H17 Cl2 F2 N3 O3

InChI:

InChI=1S/C22H17Cl2F2N3O3/c1-27-18-5-12(9-28-20(18)22(31)32)10-29(11-13-3-2-4-17(23)19(13)24)21(30)14-6-15(25)8-16(26)7-14/h2-9,27H,10-11H2,1H3,(H,31,32)

InChIKey:

OLFOLTQPVNEEKT-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	OC(=O)c1ncc(cc1NC)CN(Cc1cccc(Cl)c1Cl)C(=O)c1cc(F)cc(F)c1
OpenEye OEToolkits 3.1.0.0	CNc1cc(cnc1C(=O)O)CN(Cc2cccc(c2Cl)Cl)C(=O)c3cc(cc(c3)F)F
CACTVS 3.385	CNc1cc(CN(Cc2cccc(Cl)c2Cl)C(=O)c3cc(F)cc(F)c3)cnc1C(O)=O

Name:

5-({N-[(2,3-dichlorophenyl)methyl]-3,5-difluorobenzamido}methyl)-3-(methylamino)pyridine-2-carboxylic 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).