BioLiP

PDB

BioLiP

PDB CCD ID:

8XE

Number of entries in BioLiP:

Chemical formula:

C18 H21 N7 O2

InChI:

InChI=1S/C18H21N7O2/c1-24-16(4-7-20-24)23-18-19-6-3-14(22-18)15-11-12-13(21-15)5-8-25(17(12)26)9-10-27-2/h3-4,6-7,11,21H,5,8-10H2,1-2H3,(H,19,22,23)

InChIKey:

HKLUILZKCLFHGM-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COCCN1CCc2[nH]c(cc2C1=O)c3ccnc(Nc4ccnn4C)n3
OpenEye OEToolkits 2.0.6	Cn1c(ccn1)Nc2nccc(n2)c3cc4c([nH]3)CCN(C4=O)CCOC

Name:

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

ChEMBL:

CHEMBL4074311

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).