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BioLiP

PDB CCD ID: 1MF
Number of entries in BioLiP: 2
Chemical formula: C40 H39 N O6
InChI: InChI=1S/C40H39NO6/c42-39(43)12-6-7-26-41(28-30-13-19-35(20-14-30)40(44)45)27-25-34-8-4-5-11-38(34)46-29-31-15-17-32(18-16-31)33-21-23-37(24-22-33)47-36-9-2-1-3-10-36/h1-5,8-11,13-24H,6-7,12,25-29H2,(H,42,43)(H,44,45)
InChIKey: KJMQIQGZRNYQSS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370OC(=O)CCCCN(CCc1ccccc1OCc2ccc(cc2)c3ccc(Oc4ccccc4)cc3)Cc5ccc(cc5)C(O)=O
OpenEye OEToolkits 1.7.6c1ccc(cc1)Oc2ccc(cc2)c3ccc(cc3)COc4ccccc4CCN(CCCCC(=O)O)Cc5ccc(cc5)C(=O)O
ACDLabs 12.01O=C(O)c1ccc(cc1)CN(CCCCC(=O)O)CCc5ccccc5OCc4ccc(c3ccc(Oc2ccccc2)cc3)cc4
Name:4-{[(4-carboxybutyl)(2-{2-[(4'-phenoxybiphenyl-4-yl)methoxy]phenyl}ethyl)amino]methyl}benzoic acid
ChEMBL: CHEMBL3040659
ZINC: ZINC000096938318
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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