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BioLiP

PDB CCD ID: P88
Number of entries in BioLiP: 1
Chemical formula: C31 H28 N2 O4
InChI: InChI=1S/C31H28N2O4/c1-18(2)30-26(29(33-37-30)28-19(3)6-5-7-20(28)4)17-36-25-12-10-21(11-13-25)22-8-9-23-15-27(31(34)35)32-16-24(23)14-22/h5-16,18H,17H2,1-4H3,(H,34,35)
InChIKey: DWPOYLMUSLXOEM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CC(C)c1onc(c1COc2ccc(cc2)c3ccc4cc(ncc4c3)C(O)=O)c5c(C)cccc5C
OpenEye OEToolkits 1.7.0Cc1cccc(c1c2c(c(on2)C(C)C)COc3ccc(cc3)c4ccc5cc(ncc5c4)C(=O)O)C
ACDLabs 12.01O=C(O)c2ncc1cc(ccc1c2)c5ccc(OCc4c(onc4c3c(cccc3C)C)C(C)C)cc5
Name:7-(4-{[3-(2,6-dimethylphenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}phenyl)isoquinoline-3-carboxylic acid
ZINC: ZINC000095921157
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)(download the PDF file).
  • 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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