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Summary Geometry Related PDB entries

5MT

Summary

Name:	4-azanyl-6-[[(1~{S})-1-[6-fluoranyl-1-(3-methylsulfonylphenyl)benzimidazol-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
Formula:	C21 H18 F N7 O2 S
Formal charge:	0
Formula weight:	451.477 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.4	4-azanyl-6-[[(1~{S})-1-[6-fluoranyl-1-(3-methylsulfonylphenyl)benzimidazol-2-yl]ethyl]amino]pyrimidine-5-carbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	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	InChI	1.03	ARGMEIUNNDIMNN-LBPRGKRZSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H](Nc1ncnc(N)c1C#N)c2nc3ccc(F)cc3n2c4cccc(c4)[S](C)(=O)=O
SMILES	CACTVS	3.385	C[CH](Nc1ncnc(N)c1C#N)c2nc3ccc(F)cc3n2c4cccc(c4)[S](C)(=O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	C[C@@H](c1nc2ccc(cc2n1c3cccc(c3)S(=O)(=O)C)F)Nc4c(c(ncn4)N)C#N
SMILES	OpenEye OEToolkits	2.0.4	CC(c1nc2ccc(cc2n1c3cccc(c3)S(=O)(=O)C)F)Nc4c(c(ncn4)N)C#N

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