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BioLiP

PDB CCD ID: A1D5K
Number of entries in BioLiP: 1
Chemical formula: C16 H11 Cl N2 O3
InChI: InChI=1S/C16H11ClN2O3/c17-11-3-1-2-9(6-11)7-14-18-13-8-10(16(21)22)4-5-12(13)15(20)19-14/h1-6,8H,7H2,(H,21,22)(H,18,19,20)
InChIKey: ZKCXRRXBYVUYSJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)c1ccc2C(=O)NC(=Nc2c1)Cc3cccc(Cl)c3
OpenEye OEToolkits 2.0.7c1cc(cc(c1)Cl)CC2=Nc3cc(ccc3C(=O)N2)C(=O)O
Name:2-[(3-chlorophenyl)methyl]-4-oxidanylidene-3~{H}-quinazoline-7-carboxylic 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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