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BioLiP

PDB CCD ID: 7U4
Number of entries in BioLiP: 2
Chemical formula: C28 H30 N2 O4
InChI: InChI=1S/C28H30N2O4/c31-27(32)10-2-1-5-18-34-26-9-4-3-7-24(26)20-30(25-15-16-25)28(33)22-13-11-21(12-14-22)23-8-6-17-29-19-23/h3-4,6-9,11-14,17,19,25H,1-2,5,10,15-16,18,20H2,(H,31,32)
InChIKey: LNCQVUMJUZJEIR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)CCCCCOc1ccccc1CN(C2CC2)C(=O)c3ccc(cc3)c4cccnc4
ACDLabs 12.01n4cccc(c1ccc(cc1)C(N(Cc2ccccc2OCCCCCC(O)=O)C3CC3)=O)c4
OpenEye OEToolkits 2.0.6c1ccc(c(c1)CN(C2CC2)C(=O)c3ccc(cc3)c4cccnc4)OCCCCCC(=O)O
Name:6-[2-({cyclopropyl[4-(pyridin-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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