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BioLiP

PDB CCD ID: 088
Number of entries in BioLiP: 1
Chemical formula: C29 H24 Cl2 N2 O4
InChI: InChI=1S/C29H24Cl2N2O4/c1-17(2)28-22(27(32-37-28)26-23(30)7-4-8-24(26)31)16-36-21-9-10-25-19(14-21)11-12-33(25)15-18-5-3-6-20(13-18)29(34)35/h3-14,17H,15-16H2,1-2H3,(H,34,35)
InChIKey: FCSGTZIUJUNGAC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)c1c(c(no1)c2c(cccc2Cl)Cl)COc3ccc4c(c3)ccn4Cc5cccc(c5)C(=O)O
CACTVS 3.341CC(C)c1onc(c1COc2ccc3n(Cc4cccc(c4)C(O)=O)ccc3c2)c5c(Cl)cccc5Cl
ACDLabs 10.04O=C(O)c1cc(ccc1)Cn5ccc4cc(OCc3c(onc3c2c(Cl)cccc2Cl)C(C)C)ccc45
Name:3-[(5-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}-1H-indol-1-yl)methyl]benzoic acid
ChEMBL: CHEMBL562086
ZINC: ZINC000039289726
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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