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BioLiP

PDB CCD ID: NKI
Number of entries in BioLiP: 2
Chemical formula: C14 H11 Cl N2 O
InChI: InChI=1S/C14H11ClN2O/c15-10-7-5-9(6-8-10)13-16-12-4-2-1-3-11(12)14(18)17-13/h1-8,13,16H,(H,17,18)/t13-/m0/s1
InChIKey: FPWIEUZTQYJRJZ-ZDUSSCGKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Clc1ccc(cc1)[CH]2NC(=O)c3ccccc3N2
CACTVS 3.385Clc1ccc(cc1)[C@@H]2NC(=O)c3ccccc3N2
OpenEye OEToolkits 1.7.6c1ccc2c(c1)C(=O)N[C@H](N2)c3ccc(cc3)Cl
OpenEye OEToolkits 1.7.6c1ccc2c(c1)C(=O)NC(N2)c3ccc(cc3)Cl
Name:(2S)-2-(4-chlorophenyl)-2,3-dihydro-1H-quinazolin-4-one
ZINC: ZINC000000094606
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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