BioLiP

PDB

BioLiP

PDB CCD ID:

9S1

Number of entries in BioLiP:

Chemical formula:

C24 H21 N7 O2

InChI:

InChI=1S/C24H21N7O2/c25-22-10-9-19-21(30-22)12-20(29-19)18-14-27-31(23(18)32)17-8-4-5-15(11-17)13-26-24(33)28-16-6-2-1-3-7-16/h1-12,14,29,32H,13H2,(H2,25,30)(H2,26,28,33)

InChIKey:

UTXKUUYFKOVOOK-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1ccc(cc1)NC(=O)NCc2cccc(c2)n3c(c(cn3)c4cc5c([nH]4)ccc(n5)N)O
ACDLabs 12.01	n3(c(c(c1cc2nc(ccc2n1)N)cn3)O)c5cc(CNC(Nc4ccccc4)=O)ccc5
CACTVS 3.385	Nc1ccc2[nH]c(cc2n1)c3cnn(c3O)c4cccc(CNC(=O)Nc5ccccc5)c4

Name:

N-({3-[4-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-5-hydroxy-1H-pyrazol-1-yl]phenyl}methyl)-N'-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).