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BioLiP

PDB CCD ID: KC8
Number of entries in BioLiP: 2
Chemical formula: C18 H16 N4 O2
InChI: InChI=1S/C18H16N4O2/c1-18(10-19-17(24)22-18)12-8-6-11(7-9-12)15-20-14-5-3-2-4-13(14)16(23)21-15/h2-9H,10H2,1H3,(H2,19,22,24)(H,20,21,23)/t18-/m1/s1
InChIKey: CVVFEJJXIBBZNQ-GOSISDBHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 2.0.7		C[C@@]1(CNC(=O)N1)c2ccc(cc2)C3=Nc4ccccc4C(=O)N3
OpenEye OEToolkits 2.0.7CC1(CNC(=O)N1)c2ccc(cc2)C3=Nc4ccccc4C(=O)N3
CACTVS 3.385C[C]1(CNC(=O)N1)c2ccc(cc2)C3=Nc4ccccc4C(=O)N3
Name:2-[4-[(4~{S})-4-methyl-2-oxidanylidene-imidazolidin-4-yl]phenyl]-3~{H}-quinazolin-4-one
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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