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BioLiP

PDB CCD ID: 7V4
Number of entries in BioLiP: 2
Chemical formula: C27 H31 N O5
InChI: InChI=1S/C27H31NO5/c1-20(2)28(27(31)22-13-11-21(12-14-22)24-15-17-32-19-24)18-23-8-5-6-9-25(23)33-16-7-3-4-10-26(29)30/h5-6,8-9,11-15,17,19-20H,3-4,7,10,16,18H2,1-2H3,(H,29,30)
InChIKey: DGPIPSKFOSWTSM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c2ccc(cc2)c3ccoc3
CACTVS 3.385CC(C)N(Cc1ccccc1OCCCCCC(O)=O)C(=O)c2ccc(cc2)c3cocc3
ACDLabs 12.01c3c(CN(C(C)C)C(c1ccc(cc1)c2ccoc2)=O)c(ccc3)OCCCCCC(O)=O
Name:6-[2-({[4-(furan-3-yl)benzene-1-carbonyl](propan-2-yl)amino}methyl)phenoxy]hexanoic acid
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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