BioLiP

PDB

BioLiP

PDB CCD ID:

8XN

Number of entries in BioLiP:

Chemical formula:

C20 H25 N7 O2

InChI:

InChI=1S/C20H25N7O2/c1-12-11-21-20(24-17-5-6-22-26(17)3)25-18(12)16-10-14-15(23-16)9-13(2)27(19(14)28)7-8-29-4/h5-6,10-11,13,23H,7-9H2,1-4H3,(H,21,24,25)/t13-/m0/s1

InChIKey:

PNXHDOWDWLRBSB-ZDUSSCGKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	Cc1cnc(nc1c2cc3c([nH]2)C[C@@H](N(C3=O)CCOC)C)Nc4ccnn4C
OpenEye OEToolkits 2.0.6	Cc1cnc(nc1c2cc3c([nH]2)CC(N(C3=O)CCOC)C)Nc4ccnn4C
CACTVS 3.385	COCCN1[CH](C)Cc2[nH]c(cc2C1=O)c3nc(Nc4ccnn4C)ncc3C
CACTVS 3.385	COCCN1[C@@H](C)Cc2[nH]c(cc2C1=O)c3nc(Nc4ccnn4C)ncc3C

Name:

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

ChEMBL:

CHEMBL4087393

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).