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BioLiP

PDB CCD ID: S3N
Number of entries in BioLiP: 1
Chemical formula: C20 H16 F3 N3 O2
InChI: InChI=1S/C20H16F3N3O2/c21-20(22,23)13-4-1-11(2-5-13)18(27)16-9-24-8-15(16)12-3-6-14-17(7-12)25-10-26-19(14)28/h1-7,10,15-16,24H,8-9H2,(H,25,26,28)/t15-,16+/m1/s1
InChIKey: XZRRVVLAMWXVRY-CVEARBPZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(ccc1C(=O)C2CNCC2c3ccc4c(c3)N=CNC4=O)C(F)(F)F
CACTVS 3.385FC(F)(F)c1ccc(cc1)C(=O)[CH]2CNC[CH]2c3ccc4C(=O)NC=Nc4c3
CACTVS 3.385FC(F)(F)c1ccc(cc1)C(=O)[C@H]2CNC[C@@H]2c3ccc4C(=O)NC=Nc4c3
OpenEye OEToolkits 1.7.6c1cc(ccc1C(=O)[C@H]2CNC[C@@H]2c3ccc4c(c3)N=CNC4=O)C(F)(F)F
Name:7-[(3S,4R)-4-[4-(trifluoromethyl)phenyl]carbonylpyrrolidin-3-yl]-3H-quinazolin-4-one
ZINC: ZINC000584905677
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).
  • 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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