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BioLiP

PDB CCD ID: E80
Number of entries in BioLiP: 2
Chemical formula: C21 H28 N2 O3
InChI: InChI=1S/C21H28N2O3/c1-6-23(20-10-7-16(12-22-20)21(24)25)17-8-9-18(15(4)5)19(11-17)26-13-14(2)3/h7-12,14-15H,6,13H2,1-5H3,(H,24,25)
InChIKey: JUCWZKDTWSKUAW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCN(c1ccc(c(c1)OCC(C)C)C(C)C)c2ccc(cn2)C(=O)O
CACTVS 3.385CCN(c1ccc(C(C)C)c(OCC(C)C)c1)c2ccc(cn2)C(O)=O
Name:6-[ethyl-[3-(2-methylpropoxy)-4-propan-2-yl-phenyl]amino]pyridine-3-carboxylic acid
ChEMBL: CHEMBL1688383
ZINC: ZINC000066114297
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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