BioLiP

PDB

BioLiP

PDB CCD ID:

7ZY

Number of entries in BioLiP:

Chemical formula:

C24 H20 N6 O2

InChI:

InChI=1S/C24H20N6O2/c31-23-20(22-12-17-14-25-10-9-21(17)29-22)15-27-30(23)19-8-4-5-16(11-19)13-26-24(32)28-18-6-2-1-3-7-18/h1-12,14-15,29,31H,13H2,(H2,26,28,32)

InChIKey:

YWSHOZUTPIGEGZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Oc1n(ncc1c2[nH]c3ccncc3c2)c4cccc(CNC(=O)Nc5ccccc5)c4
OpenEye OEToolkits 2.0.6	c1ccc(cc1)NC(=O)NCc2cccc(c2)n3c(c(cn3)c4cc5cnccc5[nH]4)O

Name:

1-[[3-[5-hydroxy-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)pyrazol-1-yl]phenyl]methyl]-3-phenylurea

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).