BioLiP

PDB

BioLiP

PDB CCD ID:

JC3

Number of entries in BioLiP:

Chemical formula:

C20 H26 N4 O

InChI:

InChI=1S/C20H26N4O/c1-23-12-15(14-7-4-3-5-8-14)11-16(13-23)21-20-22-18-10-6-9-17(18)19(25)24(20)2/h3-5,7-8,15-16H,6,9-13H2,1-2H3,(H,21,22)/t15-,16+/m0/s1

InChIKey:

PUACXQJMNIDQMB-JKSUJKDBSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1C[CH](C[CH](C1)c2ccccc2)NC3=NC4=C(CCC4)C(=O)N3C
OpenEye OEToolkits 2.0.7	CN1C[C@H](C[C@H](C1)NC2=NC3=C(CCC3)C(=O)N2C)c4ccccc4
OpenEye OEToolkits 2.0.7	CN1CC(CC(C1)NC2=NC3=C(CCC3)C(=O)N2C)c4ccccc4
CACTVS 3.385	CN1C[C@@H](C[C@@H](C1)c2ccccc2)NC3=NC4=C(CCC4)C(=O)N3C

Name:

3-methyl-2-[[(3R,5R)-1-methyl-5-phenyl-piperidin-3-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one

ChEMBL:

CHEMBL4846718

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).