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BioLiP Library

PDB CCD ID: 87F
Number of entries in BioLiP: 4
Chemical formula: C16 H19 N3 O2
InChI: InChI=1S/C16H19N3O2/c20-15-8-3-9-17-14(15)7-4-10-19-11-18-13-6-2-1-5-12(13)16(19)21/h1-2,5-6,11,14,17H,3-4,7-10H2/t14-/m1/s1
InChIKey: QJHHYCHORSWZHW-CQSZACIVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O=C1CCCN[CH]1CCCN2C=Nc3ccccc3C2=O
OpenEye OEToolkits 2.0.6c1ccc2c(c1)C(=O)N(C=N2)CCCC3C(=O)CCCN3
CACTVS 3.385O=C1CCCN[C@@H]1CCCN2C=Nc3ccccc3C2=O
OpenEye OEToolkits 2.0.6c1ccc2c(c1)C(=O)N(C=N2)CCC[C@@H]3C(=O)CCCN3
Name:3-[3-[(2R)-3-oxidanylidenepiperidin-2-yl]propyl]quinazolin-4-one
ChEMBL: CHEMBL4529460
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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