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BioLiP

PDB CCD ID: 7A1
Number of entries in BioLiP: 2
Chemical formula: C28 H35 F N8 O2
InChI: InChI=1S/C28H35FN8O2/c1-2-31-26-21(27(38)32-12-15-37-13-4-3-5-14-37)8-10-23(35-26)20-7-9-24(22(29)16-20)36-28(39)34-18-19-6-11-25(30)33-17-19/h6-11,16-17H,2-5,12-15,18H2,1H3,(H2,30,33)(H,31,35)(H,32,38)(H2,34,36,39)
InChIKey: JXVZQJNZEWWAKF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCNc1nc(ccc1C(=O)NCCN2CCCCC2)c3ccc(NC(=O)NCc4ccc(N)nc4)c(F)c3
OpenEye OEToolkits 2.0.5CCNc1c(ccc(n1)c2ccc(c(c2)F)NC(=O)NCc3ccc(nc3)N)C(=O)NCCN4CCCCC4
Name:6-[4-[(6-azanylpyridin-3-yl)methylcarbamoylamino]-3-fluoranyl-phenyl]-2-(ethylamino)-~{N}-(2-piperidin-1-ylethyl)pyridine-3-carboxamide
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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