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BioLiP

PDB CCD ID: 083
Number of entries in BioLiP: 12
Chemical formula: C21 H18 N6
InChI: InChI=1S/C21H18N6/c1-13-11-14(2)25-21(24-13)19(22)27-20-16-8-4-3-7-15(16)12-18(26-20)17-9-5-6-10-23-17/h3-12H,1-2H3,(H2,22,26,27)
InChIKey: YKSJLEVXPOMXPZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1cc(nc(n1)C(=Nc2c3ccccc3cc(n2)c4ccccn4)N)C
CACTVS 3.385Cc1cc(C)nc(n1)C(N)=Nc2nc(cc3ccccc23)c4ccccn4
ACDLabs 12.01n1c(cc(nc1C(=N/c4nc(c2ncccc2)cc3c4cccc3)/N)C)C
OpenEye OEToolkits 1.9.2Cc1cc(nc(n1)/C(=N/c2c3ccccc3cc(n2)c4ccccn4)/N)C
Name:4,6-dimethyl-N'-(3-pyridin-2-ylisoquinolin-1-yl)pyrimidine-2-carboximidamide
ChEMBL: CHEMBL148401
ZINC: ZINC000027554789
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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