BioLiP

PDB

BioLiP

PDB CCD ID:

R8W

Number of entries in BioLiP:

Chemical formula:

C21 H20 N4 O2

InChI:

InChI=1S/C21H20N4O2/c1-13(2)16-4-3-5-17-18(20(21(26)27)24-19(16)17)15-8-6-14(7-9-15)10-25-12-22-11-23-25/h3-9,11-13,24H,10H2,1-2H3,(H,26,27)

InChIKey:

PWOCNZSEEMMUEH-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)c1cccc2c1[nH]c(C(O)=O)c2c3ccc(Cn4cncn4)cc3
OpenEye OEToolkits 2.0.7	CC(C)c1cccc2c1[nH]c(c2c3ccc(cc3)Cn4cncn4)C(=O)O

Name:

7-propan-2-yl-3-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-1~{H}-indole-2-carboxylic 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).