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BioLiP

PDB CCD ID: HK9
Number of entries in BioLiP: 1
Chemical formula: C21 H16 N2 O4
InChI: InChI=1S/C21H16N2O4/c1-27-19-11-13(7-9-15(19)21(25)26)12-6-8-14-18(10-12)22-16-4-2-3-5-17(16)23-20(14)24/h2-11,22H,1H3,(H,23,24)(H,25,26)
InChIKey: OEIBPYXEHRSJOU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6COc1cc(ccc1C(=O)O)c2ccc3c(c2)Nc4ccccc4NC3=O
ACDLabs 12.01O=C(O)c1ccc(cc1OC)c4cc3Nc2c(cccc2)NC(=O)c3cc4
CACTVS 3.370COc1cc(ccc1C(O)=O)c2ccc3C(=O)Nc4ccccc4Nc3c2
Name:2-methoxy-4-(11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-3-yl)benzoic acid
ChEMBL: CHEMBL552355
ZINC: ZINC000038794061
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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