BioLiP

PDB

BioLiP

PDB CCD ID:

LB6

Number of entries in BioLiP:

Chemical formula:

C12 H11 Br N2 O3

InChI:

InChI=1S/C12H11BrN2O3/c13-9-2-1-8-3-4-15(10(8)5-9)7-11(16)14-6-12(17)18/h1-5H,6-7H2,(H,14,16)(H,17,18)

InChIKey:

CWLHYPMSORHOPU-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(O)CNC(=O)Cn1ccc2ccc(Br)cc21
OpenEye OEToolkits 2.0.7	c1cc(cc2c1ccn2CC(=O)NCC(=O)O)Br
CACTVS 3.385	OC(=O)CNC(=O)Cn1ccc2ccc(Br)cc12

Name:

N-[(6-bromo-1H-indol-1-yl)acetyl]glycine

ZINC:

ZINC000020722384

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).