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BioLiP

PDB CCD ID: 5MT
Number of entries in BioLiP: 1
Chemical formula: C21 H18 F N7 O2 S
InChI: InChI=1S/C21H18FN7O2S/c1-12(27-20-16(10-23)19(24)25-11-26-20)21-28-17-7-6-13(22)8-18(17)29(21)14-4-3-5-15(9-14)32(2,30)31/h3-9,11-12H,1-2H3,(H3,24,25,26,27)/t12-/m0/s1
InChIKey: ARGMEIUNNDIMNN-LBPRGKRZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4CC(c1nc2ccc(cc2n1c3cccc(c3)S(=O)(=O)C)F)Nc4c(c(ncn4)N)C#N
CACTVS 3.385C[CH](Nc1ncnc(N)c1C#N)c2nc3ccc(F)cc3n2c4cccc(c4)[S](C)(=O)=O
CACTVS 3.385C[C@H](Nc1ncnc(N)c1C#N)c2nc3ccc(F)cc3n2c4cccc(c4)[S](C)(=O)=O
OpenEye OEToolkits 2.0.4C[C@@H](c1nc2ccc(cc2n1c3cccc(c3)S(=O)(=O)C)F)Nc4c(c(ncn4)N)C#N
Name:4-azanyl-6-[[(1~{S})-1-[6-fluoranyl-1-(3-methylsulfonylphenyl)benzimidazol-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
ChEMBL: CHEMBL4788529
ZINC: ZINC000141603938
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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