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BioLiP

PDB CCD ID: 497
Number of entries in BioLiP: 1
Chemical formula: C23 H24 N4 O
InChI: InChI=1S/C23H24N4O/c1-2-14-12-26-13-19-7-8-20(11-21(14)19)27-23(28)18-6-4-15-9-17(22(24)25)5-3-16(15)10-18/h3-11,14,26H,2,12-13H2,1H3,(H3,24,25)(H,27,28)/t14-/m0/s1
InChIKey: LVNMYQLXKMSQTG-AWEZNQCLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC[C@H]1CNCc2c1cc(cc2)NC(=O)c3ccc4cc(ccc4c3)C(=N)N
CACTVS 3.341CC[CH]1CNCc2ccc(NC(=O)c3ccc4cc(ccc4c3)C(N)=N)cc12
ACDLabs 10.04O=C(c2cc1ccc(C(=[N@H])N)cc1cc2)Nc3ccc4c(c3)C(CNC4)CC
CACTVS 3.341CC[C@H]1CNCc2ccc(NC(=O)c3ccc4cc(ccc4c3)C(N)=N)cc12
OpenEye OEToolkits 1.5.0CCC1CNCc2c1cc(cc2)NC(=O)c3ccc4cc(ccc4c3)C(=N)N
Name:6-[AMINO(IMINO)METHYL]-N-[(4R)-4-ETHYL-1,2,3,4-TETRAHYDROISOQUINOLIN-6-YL]-2-NAPHTHAMIDE;
6-[N-(4-ETHYL-1,2,3,4-TETRAHYDRO-6-ISOQUINOLINYL)CARBAMYL]-2-NAPHTHALENECARBOXAMIDINE
DrugBank: DB02551
ZINC: ZINC000024770217
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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