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Summary Geometry Related PDB entries

FKN

Summary

Name:	3-[2-chloro-5-(methylsulfonyl)phenyl]-6-(2,4-difluorophenoxy)-1H-pyrazolo[3,4-d]pyrimidine
Formula:	C18 H11 Cl F2 N4 O3 S
Formal charge:	0
Formula weight:	436.82 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	3-[2-chloro-5-(methylsulfonyl)phenyl]-6-(2,4-difluorophenoxy)-1H-pyrazolo[3,4-d]pyrimidine
OpenEye OEToolkits	1.5.0	3-(2-chloro-5-methylsulfonyl-phenyl)-6-(2,4-difluorophenoxy)-1H-pyrazolo[5,4-d]pyrimidine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=S(=O)(c4cc(c2nnc1nc(ncc12)Oc3ccc(F)cc3F)c(Cl)cc4)C
SMILES_CANONICAL	CACTVS	3.341	C[S](=O)(=O)c1ccc(Cl)c(c1)c2n[nH]c3nc(Oc4ccc(F)cc4F)ncc23
SMILES	CACTVS	3.341	C[S](=O)(=O)c1ccc(Cl)c(c1)c2n[nH]c3nc(Oc4ccc(F)cc4F)ncc23
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CS(=O)(=O)c1ccc(c(c1)c2c3cnc(nc3[nH]n2)Oc4ccc(cc4F)F)Cl
SMILES	OpenEye OEToolkits	1.5.0	CS(=O)(=O)c1ccc(c(c1)c2c3cnc(nc3[nH]n2)Oc4ccc(cc4F)F)Cl
InChI	InChI	1.03	InChI=1S/C18H11ClF2N4O3S/c1-29(26,27)10-3-4-13(19)11(7-10)16-12-8-22-18(23-17(12)25-24-16)28-15-5-2-9(20)6-14(15)21/h2-8H,1H3,(H,22,23,24,25)
InChIKey	InChI	1.03	UZKJZUHMKHFCAD-UHFFFAOYSA-N

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PDB entries from 2024-07-24

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