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BioLiP Library

PDB CCD ID: 7TY
Number of entries in BioLiP: 2
Chemical formula: C29 H33 N O5
InChI: InChI=1S/C29H33NO5/c31-28(32)12-2-1-7-18-35-27-11-6-3-8-24(27)20-30(26-9-4-5-10-26)29(33)23-15-13-22(14-16-23)25-17-19-34-21-25/h3,6,8,11,13-17,19,21,26H,1-2,4-5,7,9-10,12,18,20H2,(H,31,32)
InChIKey: NAVKABWFOLEGSI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c1c(c(ccc1)OCCCCCC(O)=O)CN(C2CCCC2)C(c4ccc(c3cocc3)cc4)=O
OpenEye OEToolkits 2.0.6c1ccc(c(c1)CN(C2CCCC2)C(=O)c3ccc(cc3)c4ccoc4)OCCCCCC(=O)O
CACTVS 3.385OC(=O)CCCCCOc1ccccc1CN(C2CCCC2)C(=O)c3ccc(cc3)c4cocc4
Name:6-[2-({cyclopentyl[4-(furan-3-yl)benzene-1-carbonyl]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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