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BioLiP

PDB CCD ID: S4N
Number of entries in BioLiP: 1
Chemical formula: C24 H32 F2 N6 O2
InChI: InChI=1S/C24H32F2N6O2/c1-15-13-32(7-6-27-15)21-12-28-24(31-23(21)29-17-4-8-33-9-5-17)30-18-10-19(25)22(20(26)11-18)34-14-16-2-3-16/h10-12,15-17,27H,2-9,13-14H2,1H3,(H2,28,29,30,31)/t15-/m1/s1
InChIKey: FPYULJCYPOLXGV-OAHLLOKOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@@H]1CN(CCN1)c2cnc(nc2NC3CCOCC3)Nc4cc(c(c(c4)F)OCC5CC5)F
OpenEye OEToolkits 2.0.7CC1CN(CCN1)c2cnc(nc2NC3CCOCC3)Nc4cc(c(c(c4)F)OCC5CC5)F
CACTVS 3.385C[CH]1CN(CCN1)c2cnc(Nc3cc(F)c(OCC4CC4)c(F)c3)nc2NC5CCOCC5
CACTVS 3.385C[C@@H]1CN(CCN1)c2cnc(Nc3cc(F)c(OCC4CC4)c(F)c3)nc2NC5CCOCC5
Name:(R)-N2-(4-(cyclopropylmethoxy)-3,5-difluorophenyl)-5-(3-methylpiperazin-1-yl)-N4-(tetrahydro-2H-pyran-4-yl)pyrimidine-2,4-diamine;
~{N}2-[4-(cyclopropylmethoxy)-3,5-bis(fluoranyl)phenyl]-5-[(3~{R})-3-methylpiperazin-1-yl]-~{N}4-(oxan-4-yl)pyrimidine-2,4-diamine
ChEMBL: CHEMBL4756823
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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