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BioLiP

PDB CCD ID: WDB
Number of entries in BioLiP: 1
Chemical formula: C18 H13 Cl N2 O3
InChI: InChI=1S/C18H13ClN2O3/c19-13-3-1-2-12(8-13)10-16-20-15-9-11(5-7-17(22)23)4-6-14(15)18(24)21-16/h1-9H,10H2,(H,22,23)(H,20,21,24)/b7-5+
InChIKey: KEGRPGVWIWPWFS-FNORWQNLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(cc(c1)Cl)CC2=Nc3cc(ccc3C(=O)N2)C=CC(=O)O
CACTVS 3.385OC(=O)C=Cc1ccc2C(=O)NC(=Nc2c1)Cc3cccc(Cl)c3
CACTVS 3.385OC(=O)/C=C/c1ccc2C(=O)NC(=Nc2c1)Cc3cccc(Cl)c3
OpenEye OEToolkits 2.0.7c1cc(cc(c1)Cl)CC2=Nc3cc(ccc3C(=O)N2)/C=C/C(=O)O
Name:(~{E})-3-[2-[(3-chlorophenyl)methyl]-4-oxidanylidene-3~{H}-quinazolin-7-yl]prop-2-enoic acid
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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