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Summary Geometry Related PDB entries

FML

Summary

Name:	6-(2,4-difluorophenoxy)-N-[(1S)-1-methyl-2-(methylsulfonyl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-3-amine
Formula:	C15 H15 F2 N5 O3 S
Formal charge:	0
Formula weight:	383.373 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	6-(2,4-difluorophenoxy)-N-[(1S)-1-methyl-2-(methylsulfonyl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-3-amine
OpenEye OEToolkits	1.5.0	6-(2,4-difluorophenoxy)-N-[(2S)-1-methylsulfonylpropan-2-yl]-1H-pyrazolo[5,4-d]pyrimidin-3-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Fc3ccc(Oc1ncc2c(n1)nnc2NC(C)CS(=O)(=O)C)c(F)c3
SMILES_CANONICAL	CACTVS	3.341	C[C@@H](C[S](C)(=O)=O)Nc1n[nH]c2nc(Oc3ccc(F)cc3F)ncc12
SMILES	CACTVS	3.341	C[CH](C[S](C)(=O)=O)Nc1n[nH]c2nc(Oc3ccc(F)cc3F)ncc12
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	C[C@@H](CS(=O)(=O)C)Nc1c2cnc(nc2[nH]n1)Oc3ccc(cc3F)F
SMILES	OpenEye OEToolkits	1.5.0	CC(CS(=O)(=O)C)Nc1c2cnc(nc2[nH]n1)Oc3ccc(cc3F)F
InChI	InChI	1.03	InChI=1S/C15H15F2N5O3S/c1-8(7-26(2,23)24)19-13-10-6-18-15(20-14(10)22-21-13)25-12-4-3-9(16)5-11(12)17/h3-6,8H,7H2,1-2H3,(H2,18,19,20,21,22)/t8-/m0/s1
InChIKey	InChI	1.03	BIWWSRSPBBUSCN-QMMMGPOBSA-N

222415

PDB entries from 2024-07-10

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