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BioLiP

PDB CCD ID: VUA
Number of entries in BioLiP: 1
Chemical formula: C18 H24 N4
InChI: InChI=1S/C18H24N4/c1-15-9-13-22(14-10-15)17-8-12-20-18(21-17)19-11-7-16-5-3-2-4-6-16/h2-6,8,12,15H,7,9-11,13-14H2,1H3,(H,19,20,21)
InChIKey: FAHPWKWHSCNRBO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC1CCN(CC1)c2ccnc(NCCc3ccccc3)n2
ACDLabs 12.01n2ccc(N1CCC(CC1)C)nc2NCCc3ccccc3
OpenEye OEToolkits 2.0.7CC1CCN(CC1)c2ccnc(n2)NCCc3ccccc3
Name:4-(4-methylpiperidin-1-yl)-N-(2-phenylethyl)pyrimidin-2-amine
ChEMBL: CHEMBL4757008
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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