BioLiP

PDB

BioLiP

PDB CCD ID:

87T

Number of entries in BioLiP:

Chemical formula:

C20 H19 N5 O2

InChI:

InChI=1S/C20H19N5O2/c1-25-12-13(10-23-25)18-11-22-19-7-6-16(8-17(18)19)27-15-4-2-14(3-5-15)24-20(26)9-21/h2-8,10-12,22H,9,21H2,1H3,(H,24,26)

InChIKey:

HGVGFSWIDYRBBA-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	Cn1cc(cn1)c2c[nH]c3c2cc(cc3)Oc4ccc(cc4)NC(=O)CN
ACDLabs 12.01	O=C(Nc4ccc(Oc2ccc3ncc(c1cn(nc1)C)c3c2)cc4)CN
CACTVS 3.385	Cn1cc(cn1)c2c[nH]c3ccc(Oc4ccc(NC(=O)CN)cc4)cc23

Name:

N-(4-{[3-(1-methyl-1H-pyrazol-4-yl)-1H-indol-5-yl]oxy}phenyl)glycinamide

ZINC:

ZINC000231375103

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).