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BioLiP

PDB CCD ID: RO9
Number of entries in BioLiP: 1
Chemical formula: C20 H18 N4 O
InChI: InChI=1S/C20H18N4O/c1-13-10-19(24-23-13)21-18-12-14-6-3-4-9-17(14)20(22-18)15-7-5-8-16(11-15)25-2/h3-12H,1-2H3,(H2,21,22,23,24)
InChIKey: IREPAVPIORVYOI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370COc1cccc(c1)c2nc(Nc3cc(C)[nH]n3)cc4ccccc24
ACDLabs 12.01n2c(c1cccc(OC)c1)c4c(cc2Nc3nnc(c3)C)cccc4
OpenEye OEToolkits 1.7.6Cc1cc(n[nH]1)Nc2cc3ccccc3c(n2)c4cccc(c4)OC
Name:1-(3-methoxyphenyl)-N-(5-methyl-1H-pyrazol-3-yl)isoquinolin-3-amine
ZINC: ZINC000098209371
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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