BioLiP

PDB

BioLiP

PDB CCD ID:

F30

Number of entries in BioLiP:

Chemical formula:

C16 H11 Br N6 O

InChI:

InChI=1S/C16H11BrN6O/c17-13-8-18-14-5-4-10(7-12(13)14)16(24)19-11-3-1-2-9(6-11)15-20-22-23-21-15/h1-8,18H,(H,19,24)(H,20,21,22,23)

InChIKey:

XFHGTCMLEBYPMZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Brc1c[NH]c2ccc(cc21)C(=O)Nc1cccc(c1)c1nnn[NH]1
CACTVS 3.385	Brc1c[nH]c2ccc(cc12)C(=O)Nc3cccc(c3)c4[nH]nnn4
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)NC(=O)c2ccc3c(c2)c(c[nH]3)Br)c4[nH]nnn4

Name:

3-bromo-N-[3-(1H-tetrazol-5-yl)phenyl]-1H-indole-5-carboxamide

ZINC:

ZINC000221870524

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).