BioLiP

PDB

BioLiP

PDB CCD ID:

FNC

Number of entries in BioLiP:

Chemical formula:

C19 H23 N5 O

InChI:

InChI=1S/C19H23N5O/c1-23-11-14(13-6-4-3-5-7-13)10-15(12-23)21-19-22-16-8-9-20-17(16)18(25)24(19)2/h3-9,14-15,20H,10-12H2,1-2H3,(H,21,22)/t14-,15+/m0/s1

InChIKey:

JRIBEBYKWORBGC-LSDHHAIUSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1C[C@@H](C[C@@H](C1)c2ccccc2)NC3=Nc4cc[nH]c4C(=O)N3C
OpenEye OEToolkits 2.0.7	CN1CC(CC(C1)NC2=Nc3cc[nH]c3C(=O)N2C)c4ccccc4
OpenEye OEToolkits 2.0.7	CN1C[C@H](C[C@H](C1)NC2=Nc3cc[nH]c3C(=O)N2C)c4ccccc4
CACTVS 3.385	CN1C[CH](C[CH](C1)c2ccccc2)NC3=Nc4cc[nH]c4C(=O)N3C

Name:

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

ChEMBL:

CHEMBL4471748

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).