BioLiP

PDB

BioLiP

PDB CCD ID:

R4D

Number of entries in BioLiP:

Chemical formula:

C24 H27 N3 O3

InChI:

InChI=1S/C24H27N3O3/c1-18(15-19-7-3-2-4-8-19)22(28)26-13-11-24(30,12-14-26)16-27-17-25-21-10-6-5-9-20(21)23(27)29/h2-10,17-18,30H,11-16H2,1H3/t18-/m1/s1

InChIKey:

BAMWYPCZJUTPAE-GOSISDBHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH](Cc1ccccc1)C(=O)N2CCC(O)(CC2)CN3C=Nc4ccccc4C3=O
CACTVS 3.385	C[C@H](Cc1ccccc1)C(=O)N2CCC(O)(CC2)CN3C=Nc4ccccc4C3=O
OpenEye OEToolkits 2.0.7	C[C@H](Cc1ccccc1)C(=O)N2CCC(CC2)(CN3C=Nc4ccccc4C3=O)O
ACDLabs 12.01	CC(C(=O)N3CCC(O)(CN2C=Nc1c(cccc1)C2=O)CC3)Cc4ccccc4
OpenEye OEToolkits 2.0.7	CC(Cc1ccccc1)C(=O)N2CCC(CC2)(CN3C=Nc4ccccc4C3=O)O

Name:

3-({4-hydroxy-1-[(2R)-2-methyl-3-phenylpropanoyl]piperidin-4-yl}methyl)quinazolin-4(3H)-one

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).