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BioLiP

PDB CCD ID: FZB
Number of entries in BioLiP: 1
Chemical formula: C17 H22 N4 O
InChI: InChI=1S/C17H22N4O/c1-10-7-11-5-6-18-16(15(11)20-17(10)22)19-12-8-13-3-4-14(9-12)21(13)2/h5-7,12-14H,3-4,8-9H2,1-2H3,(H,18,19)(H,20,22)/t12-,13-,14+
InChIKey: HBGWEOSHQILMON-ZSOGYDGISA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC1=Cc2ccnc(c2NC1=O)NC3CC4CCC(C3)N4C
CACTVS 3.385CN1[CH]2CC[CH]1C[CH](C2)Nc3nccc4C=C(C)C(=O)Nc34
OpenEye OEToolkits 2.0.6CC1=Cc2ccnc(c2NC1=O)NC3C[C@H]4CC[C@@H](C3)N4C
CACTVS 3.385CN1[C@@H]2CC[C@H]1C[C@@H](C2)Nc3nccc4C=C(C)C(=O)Nc34
Name:3-methyl-8-((8-methyl-8-azabicyclooctan-3-yl)amino)-1,7-naphthyridin-2(1H)-one
ChEMBL: CHEMBL3586718
ZINC: ZINC000473134300
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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