BioLiP

PDB

BioLiP

PDB CCD ID:

8XH

Number of entries in BioLiP:

Chemical formula:

C19 H25 N5 O3

InChI:

InChI=1S/C19H25N5O3/c1-26-11-8-24-7-3-15-14(18(24)25)12-17(22-15)16-2-6-20-19(23-16)21-13-4-9-27-10-5-13/h2,6,12-13,22H,3-5,7-11H2,1H3,(H,20,21,23)

InChIKey:

LYRLKFUHEVBCHD-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COCCN1CCc2[nH]c(cc2C1=O)c3ccnc(NC4CCOCC4)n3
OpenEye OEToolkits 2.0.6	COCCN1CCc2c(cc([nH]2)c3ccnc(n3)NC4CCOCC4)C1=O

Name:

5-(2-methoxyethyl)-2-[2-(oxan-4-ylamino)pyrimidin-4-yl]-6,7-dihydro-1~{H}-pyrrolo[3,2-c]pyridin-4-one

ChEMBL:

CHEMBL4074437

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).