SEQ2FUN

BioLiP

PDB CCD ID: 10T
Number of entries in BioLiP: 4
Chemical formula: C19 H24 N2 O2
InChI: InChI=1S/C19H24N2O2/c1-11(2)9-16-15(10-20)18(14-7-5-12(3)6-8-14)17(19(22)23)13(4)21-16/h5-8,11H,9-10,20H2,1-4H3,(H,22,23)
InChIKey: NOAXOYPKZRNSHN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(O)c1c(nc(c(c1c2ccc(cc2)C)CN)CC(C)C)C
CACTVS 3.370CC(C)Cc1nc(C)c(C(O)=O)c(c2ccc(C)cc2)c1CN
OpenEye OEToolkits 1.7.0Cc1ccc(cc1)c2c(c(nc(c2C(=O)O)C)CC(C)C)CN
Name:5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxic acid;
TAK-986
ChEMBL: CHEMBL1614729
ZINC: ZINC000043203434
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).