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BioLiP

PDB CCD ID: R4D
Number of entries in BioLiP: 2
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:
SoftwareSMILES
CACTVS 3.385C[CH](Cc1ccccc1)C(=O)N2CCC(O)(CC2)CN3C=Nc4ccccc4C3=O
CACTVS 3.385C[C@H](Cc1ccccc1)C(=O)N2CCC(O)(CC2)CN3C=Nc4ccccc4C3=O
OpenEye OEToolkits 2.0.7C[C@H](Cc1ccccc1)C(=O)N2CCC(CC2)(CN3C=Nc4ccccc4C3=O)O
ACDLabs 12.01CC(C(=O)N3CCC(O)(CN2C=Nc1c(cccc1)C2=O)CC3)Cc4ccccc4
OpenEye OEToolkits 2.0.7CC(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, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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