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BioLiP Library

PDB CCD ID: 8BQ
Number of entries in BioLiP: 1
Chemical formula: C19 H16 F N3 O2
InChI: InChI=1S/C19H16FN3O2/c20-13-3-1-2-12(6-13)18(24)16-9-21-8-15(16)11-4-5-14-17(7-11)22-10-23-19(14)25/h1-7,10,15-16,21H,8-9H2,(H,22,23,25)/t15-,16+/m1/s1
InChIKey: POKNNHZYSUAARX-CVEARBPZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(cc(c1)F)C(=O)C2CNCC2c3ccc4c(c3)N=CNC4=O
CACTVS 3.385Fc1cccc(c1)C(=O)[CH]2CNC[CH]2c3ccc4C(=O)NC=Nc4c3
CACTVS 3.385Fc1cccc(c1)C(=O)[C@H]2CNC[C@@H]2c3ccc4C(=O)NC=Nc4c3
OpenEye OEToolkits 1.7.6c1cc(cc(c1)F)C(=O)[C@H]2CNC[C@@H]2c3ccc4c(c3)N=CNC4=O
Name:7-[(3S,4R)-4-(3-fluorophenyl)carbonylpyrrolidin-3-yl]-3H-quinazolin-4-one
ZINC: ZINC000584905428
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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