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BioLiP

PDB CCD ID: 01T
Number of entries in BioLiP: 4
Chemical formula: C22 H30 N2 O2
InChI: InChI=1S/C22H30N2O2/c1-6-18-16(11-20(25)26)21(15-9-7-14(2)8-10-15)17(13-23)19(24-18)12-22(3,4)5/h7-10H,6,11-13,23H2,1-5H3,(H,25,26)
InChIKey: HQVOROHHYWZJLD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CCc1nc(CC(C)(C)C)c(CN)c(c2ccc(C)cc2)c1CC(O)=O
OpenEye OEToolkits 1.7.0CCc1c(c(c(c(n1)CC(C)(C)C)CN)c2ccc(cc2)C)CC(=O)O
ACDLabs 12.01O=C(O)Cc1c(nc(c(c1c2ccc(cc2)C)CN)CC(C)(C)C)CC
Name:[5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)pyridin-3-yl]acetic acid;
TAK-100
ChEMBL: CHEMBL1614722
ZINC: ZINC000064746549
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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