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BioLiP

PDB CCD ID: 5OA
Number of entries in BioLiP: 2
Chemical formula: C16 H19 Cl2 N5
InChI: InChI=1S/C16H19Cl2N5/c1-9-7-23(8-10(2)21-9)16-20-6-12(15(19)22-16)11-4-3-5-13(17)14(11)18/h3-6,9-10,21H,7-8H2,1-2H3,(H2,19,20,22)/t9-,10+
InChIKey: SKFRRNOLFFQBQU-AOOOYVTPSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH]1CN(C[CH](C)N1)c2ncc(c(N)n2)c3cccc(Cl)c3Cl
OpenEye OEToolkits 2.0.4C[C@@H]1CN(C[C@@H](N1)C)c2ncc(c(n2)N)c3cccc(c3Cl)Cl
CACTVS 3.385C[C@H]1CN(C[C@@H](C)N1)c2ncc(c(N)n2)c3cccc(Cl)c3Cl
OpenEye OEToolkits 2.0.4CC1CN(CC(N1)C)c2ncc(c(n2)N)c3cccc(c3Cl)Cl
Name:5-[2,3-bis(chloranyl)phenyl]-2-[(3~{R},5~{S})-3,5-dimethylpiperazin-1-yl]pyrimidin-4-amine;
SHP836
ChEMBL: CHEMBL4473316
ZINC: ZINC000003966618
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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