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BioLiP

PDB CCD ID: 5VS
Number of entries in BioLiP: 2
Chemical formula: C23 H21 N5 O2
InChI: InChI=1S/C23H21N5O2/c1-23(2)26-21(29)17-11-10-16(28-18-9-6-12-24-20(18)25-22(28)30)13-19(17)27(23)14-15-7-4-3-5-8-15/h3-13H,14H2,1-2H3,(H,26,29)(H,24,25,30)
InChIKey: LOPPJVYTMBRTCK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC1(C)NC(=O)c2ccc(cc2N1Cc3ccccc3)N4C(=O)Nc5ncccc45
OpenEye OEToolkits 2.0.4CC1(NC(=O)c2ccc(cc2N1Cc3ccccc3)N4c5cccnc5NC4=O)C
Name:2,2-dimethyl-7-(2-oxidanylidene-3~{H}-imidazo[4,5-b]pyridin-1-yl)-1-(phenylmethyl)-3~{H}-quinazolin-4-one
ChEMBL: CHEMBL3798679
ZINC: ZINC000584905267
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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