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BioLiP

PDB CCD ID: 7HM
Number of entries in BioLiP: 2
Chemical formula: C22 H16 Cl N O4
InChI: InChI=1S/C22H16ClNO4/c23-16-10-8-14(9-11-16)13-28-19-7-3-6-18(22(26)27)20(19)24-12-15-4-1-2-5-17(15)21(24)25/h1-11H,12-13H2,(H,26,27)
InChIKey: CZTVXWXZRFSBPJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C(Oc1c(c(ccc1)C(O)=O)N2Cc3c(C2=O)cccc3)c4ccc(cc4)Cl
CACTVS 3.385OC(=O)c1cccc(OCc2ccc(Cl)cc2)c1N3Cc4ccccc4C3=O
OpenEye OEToolkits 2.0.6c1ccc2c(c1)CN(C2=O)c3c(cccc3OCc4ccc(cc4)Cl)C(=O)O
Name:3-[(4-chlorophenyl)methoxy]-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)benzoic acid
ChEMBL: CHEMBL3947576
ZINC: ZINC000584905358
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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