BioLiP

PDB

BioLiP

PDB CCD ID:

A1AKI

Number of entries in BioLiP:

Chemical formula:

C17 H15 Br N4 O3

InChI:

InChI=1S/C17H15BrN4O3/c1-22-16-13(9-20-22)12(6-7-19-16)17(25)21-14(8-15(23)24)10-2-4-11(18)5-3-10/h2-7,9,14H,8H2,1H3,(H,21,25)(H,23,24)/t14-/m1/s1

InChIKey:

HNXRGQKHEKNAON-CQSZACIVSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Brc1ccc(cc1)C(CC(=O)O)NC(=O)c1ccnc2c1cnn2C
CACTVS 3.385	Cn1ncc2c(ccnc12)C(=O)N[CH](CC(O)=O)c3ccc(Br)cc3
CACTVS 3.385	Cn1ncc2c(ccnc12)C(=O)N[C@@H](CC(O)=O)c3ccc(Br)cc3
OpenEye OEToolkits 2.0.7	Cn1c2c(cn1)c(ccn2)C(=O)NC(CC(=O)O)c3ccc(cc3)Br
OpenEye OEToolkits 2.0.7	Cn1c2c(cn1)c(ccn2)C(=O)N[C@@H](CC(=O)O)c3ccc(cc3)Br

Name:

(3R)-3-(4-bromophenyl)-3-[(1-methyl-1H-pyrazolo[3,4-b]pyridine-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).