BioLiP

PDB

BioLiP

PDB CCD ID:

57W

Number of entries in BioLiP:

Chemical formula:

C20 H18 N6 O

InChI:

InChI=1S/C20H18N6O/c1-2-22-20(27)25-16-13-26(18-7-3-4-9-23-18)17-10-15(12-24-19(16)17)14-6-5-8-21-11-14/h3-13H,2H2,1H3,(H2,22,25,27)

InChIKey:

FRDSIJNIQUPVHU-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	CCNC(=O)Nc1cn(c2c1ncc(c2)c3cccnc3)c4ccccn4
CACTVS 3.385	CCNC(=O)Nc1cn(c2ccccn2)c3cc(cnc13)c4cccnc4
ACDLabs 12.01	O=C(NCC)Nc3c2ncc(c1cnccc1)cc2n(c3)c4ncccc4

Name:

1-ethyl-3-[1-(pyridin-2-yl)-6-(pyridin-3-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]urea

ChEMBL:

CHEMBL3736222

ZINC:

ZINC000263620434

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).