BioLiP

PDB

BioLiP

PDB CCD ID:

A1AKQ

Number of entries in BioLiP:

Chemical formula:

C17 H14 Br N3 O3

InChI:

InChI=1S/C17H14BrN3O3/c18-13-3-1-10(2-4-13)14(8-15(22)23)21-17(24)12-7-11-5-6-19-16(11)20-9-12/h1-7,9,14H,8H2,(H,19,20)(H,21,24)(H,22,23)/t14-/m1/s1

InChIKey:

QCHNMSZXYHCZMN-CQSZACIVSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Brc1ccc(cc1)C(CC(=O)O)NC(=O)c1cc2cc[NH]c2nc1
OpenEye OEToolkits 2.0.7	c1cc(ccc1C(CC(=O)O)NC(=O)c2cc3cc[nH]c3nc2)Br
OpenEye OEToolkits 2.0.7	c1cc(ccc1[C@H](CC(=O)O)NC(=O)c2cc3cc[nH]c3nc2)Br
CACTVS 3.385	OC(=O)C[CH](NC(=O)c1cnc2[nH]ccc2c1)c3ccc(Br)cc3
CACTVS 3.385	OC(=O)C[C@H](NC(=O)c1cnc2[nH]ccc2c1)c3ccc(Br)cc3

Name:

(3R)-3-(4-bromophenyl)-3-[(1H-pyrrolo[2,3-b]pyridine-5-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).