BioLiP

PDB

BioLiP

PDB CCD ID:

RKU

Number of entries in BioLiP:

Chemical formula:

C17 H13 Br F N3 O3

InChI:

InChI=1S/C17H13BrFN3O3/c18-10-3-1-9(2-4-10)13(7-15(23)24)22-17(25)12-5-11(19)6-14-16(12)21-8-20-14/h1-6,8,13H,7H2,(H,20,21)(H,22,25)(H,23,24)/t13-/m0/s1

InChIKey:

QCPOODMPJHYVRY-ZDUSSCGKSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)C[CH](NC(=O)c1cc(F)cc2[nH]cnc12)c3ccc(Br)cc3
ACDLabs 12.01	Brc1ccc(cc1)C(CC(=O)O)NC(=O)c1cc(F)cc2[NH]cnc12
OpenEye OEToolkits 2.0.7	c1cc(ccc1C(CC(=O)O)NC(=O)c2cc(cc3c2nc[nH]3)F)Br
OpenEye OEToolkits 2.0.7	c1cc(ccc1[C@H](CC(=O)O)NC(=O)c2cc(cc3c2nc[nH]3)F)Br
CACTVS 3.385	OC(=O)C[C@H](NC(=O)c1cc(F)cc2[nH]cnc12)c3ccc(Br)cc3

Name:

(3S)-3-(4-bromophenyl)-3-[(6-fluoro-1H-benzimidazole-4-carbonyl)amino]propanoic 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).