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BioLiP Library

PDB CCD ID: 9YV
Number of entries in BioLiP: 4
Chemical formula: C26 H30 N6 O2
InChI: InChI=1S/C26H30N6O2/c1-32-13-11-21(12-14-32)31-26(34)19-7-9-20(10-8-19)30-24-15-23(22(17-29-24)25(27)33)28-16-18-5-3-2-4-6-18/h2-10,15,17,21H,11-14,16H2,1H3,(H2,27,33)(H,31,34)(H2,28,29,30)
InChIKey: NYSLPKXXILEKDL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c2(C(=O)NC1CCN(CC1)C)ccc(cc2)Nc3ncc(c(c3)NCc4ccccc4)C(=O)N
OpenEye OEToolkits 2.0.6CN1CCC(CC1)NC(=O)c2ccc(cc2)Nc3cc(c(cn3)C(=O)N)NCc4ccccc4
CACTVS 3.385CN1CCC(CC1)NC(=O)c2ccc(Nc3cc(NCc4ccccc4)c(cn3)C(N)=O)cc2
Name:4-(benzylamino)-6-({4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl}amino)pyridine-3-carboxamide
ChEMBL: CHEMBL4096246
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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