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BioLiP

PDB CCD ID: C92
Number of entries in BioLiP: 2
Chemical formula: C21 H26 N4 O2
InChI: InChI=1S/C21H26N4O2/c1-14-6-7-16(20(26)23-11-10-15-4-2-3-5-15)12-18(14)21(27)25-17-8-9-19(22)24-13-17/h6-9,12-13,15H,2-5,10-11H2,1H3,(H2,22,24)(H,23,26)(H,25,27)
InChIKey: CLEGTVIMOPPIBR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(NCCC1CCCC1)c3cc(C(=O)Nc2cnc(N)cc2)c(cc3)C
OpenEye OEToolkits 1.5.0Cc1ccc(cc1C(=O)Nc2ccc(nc2)N)C(=O)NCCC3CCCC3
CACTVS 3.341Cc1ccc(cc1C(=O)Nc2ccc(N)nc2)C(=O)NCCC3CCCC3
Name:N'-(6-aminopyridin-3-yl)-N-(2-cyclopentylethyl)-4-methyl-benzene-1,3-dicarboxamide
ChEMBL: CHEMBL487431
DrugBank: DB07537
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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