BioLiP

PDB

BioLiP

PDB CCD ID:

FN9

Number of entries in BioLiP:

Chemical formula:

C20 H25 N5 O

InChI:

InChI=1S/C20H25N5O/c1-23-12-15(14-7-5-4-6-8-14)11-16(13-23)21-20-22-17-9-10-24(2)18(17)19(26)25(20)3/h4-10,15-16H,11-13H2,1-3H3,(H,21,22)/t15-,16+/m0/s1

InChIKey:

FAOILJOQEQTGLJ-JKSUJKDBSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1C[C@@H](C[C@@H](C1)c2ccccc2)NC3=Nc4ccn(C)c4C(=O)N3C
CACTVS 3.385	CN1C[CH](C[CH](C1)c2ccccc2)NC3=Nc4ccn(C)c4C(=O)N3C
OpenEye OEToolkits 2.0.7	Cn1ccc2c1C(=O)N(C(=N2)N[C@@H]3C[C@@H](CN(C3)C)c4ccccc4)C
OpenEye OEToolkits 2.0.7	Cn1ccc2c1C(=O)N(C(=N2)NC3CC(CN(C3)C)c4ccccc4)C

Name:

3,5-dimethyl-2-[[(3R,5R)-1-methyl-5-phenyl-piperidin-3-yl]amino]pyrrolo[3,2-d]pyrimidin-4-one

ChEMBL:

CHEMBL4471746

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).