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BioLiP

PDB CCD ID: SWS
Number of entries in BioLiP: 2
Chemical formula: C21 H28 N4 O2
InChI: InChI=1S/C21H28N4O2/c1-21(2,27)16-4-6-17(7-5-16)24-20(26)15-10-14-12-23-19(25-8-3-9-25)11-18(14)22-13-15/h10-13,16-17,27H,3-9H2,1-2H3,(H,24,26)/t16-,17-
InChIKey: YBOJDFGHCNHNOW-QAQDUYKDSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)(O)[C@H]1CC[C@@H](CC1)NC(=O)c2cnc3cc(ncc3c2)N4CCC4
CACTVS 3.385CC(C)(O)[CH]1CC[CH](CC1)NC(=O)c2cnc3cc(ncc3c2)N4CCC4
OpenEye OEToolkits 2.0.7CC(C)(C1CCC(CC1)NC(=O)c2cc3cnc(cc3nc2)N4CCC4)O
Name:7-(azetidin-1-yl)-~{N}-[4-(2-oxidanylpropan-2-yl)cyclohexyl]-1,6-naphthyridine-3-carboxamide
ChEMBL: CHEMBL5279860
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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