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BioLiP

PDB CCD ID: Y1N
Number of entries in BioLiP: 3
Chemical formula: C24 H24 N2 O4
InChI: InChI=1S/C24H24N2O4/c1-24(2,23(27)28)30-22-12-8-18(9-13-22)16-17-29-21-14-10-20(11-15-21)26-25-19-6-4-3-5-7-19/h3-15H,16-17H2,1-2H3,(H,27,28)/b26-25+
InChIKey: HCISJKNVUOHNQX-OCEACIFDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(C)(C(=O)O)Oc1ccc(cc1)CCOc2ccc(cc2)/N=N/c3ccccc3
ACDLabs 12.01O=C(O)C(Oc1ccc(cc1)CCOc3ccc(/N=N/c2ccccc2)cc3)(C)C
CACTVS 3.385CC(C)(Oc1ccc(CCOc2ccc(cc2)N=Nc3ccccc3)cc1)C(O)=O
OpenEye OEToolkits 1.9.2CC(C)(C(=O)O)Oc1ccc(cc1)CCOc2ccc(cc2)N=Nc3ccccc3
Name:2-methyl-2-[4-[2-[4-[(E)-phenyldiazenyl]phenoxy]ethyl]phenoxy]propanoic acid
ChEMBL: CHEMBL2204696
ZINC: ZINC000095563611
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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