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BioLiP

PDB CCD ID: J3A
Number of entries in BioLiP: 1
Chemical formula: C21 H25 N7
InChI: InChI=1S/C21H25N7/c1-16-14-20(26-25-16)23-19-15-21(28-12-10-27(2)11-13-28)24-18(22-19)9-8-17-6-4-3-5-7-17/h3-9,14-15H,10-13H2,1-2H3,(H2,22,23,24,25,26)/b9-8+
InChIKey: BLQYVHBZHAISJM-CMDGGOBGSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c4c([C@H]=Cc1nc(cc(n1)Nc2nnc(c2)C)N3CCN(C)CC3)cccc4
OpenEye OEToolkits 2.0.6Cc1cc(n[nH]1)Nc2cc(nc(n2)/C=C/c3ccccc3)N4CCN(CC4)C
CACTVS 3.385CN1CCN(CC1)c2cc(Nc3cc(C)[nH]n3)nc(C=Cc4ccccc4)n2
OpenEye OEToolkits 2.0.6Cc1cc(n[nH]1)Nc2cc(nc(n2)C=Cc3ccccc3)N4CCN(CC4)C
CACTVS 3.385CN1CCN(CC1)c2cc(Nc3cc(C)[nH]n3)nc(/C=C/c4ccccc4)n2
Name:6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[(E)-2-phenylethenyl]pyrimidin-4-amine
ChEMBL: CHEMBL482968
DrugBank: DB16891
ZINC: ZINC000034885047
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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