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Summary Geometry Related PDB entries

3OQ

Summary

Name:	3-(2-fluoroethyl)-4-({4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl}sulfonyl)benzonitrile
Formula:	C18 H15 F4 N O3 S
Formal charge:	0
Formula weight:	401.375 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-(2-fluoroethyl)-4-({4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl}sulfonyl)benzonitrile
OpenEye OEToolkits	1.7.6	3-(2-fluoranylethyl)-4-[4-[(2S)-1,1,1-tris(fluoranyl)-2-oxidanyl-propan-2-yl]phenyl]sulfonyl-benzenecarbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(c1ccc(cc1)C(O)(C)C(F)(F)F)c2ccc(C#N)cc2CCF
InChI	InChI	1.03	InChI=1S/C18H15F4NO3S/c1-17(24,18(20,21)22)14-3-5-15(6-4-14)27(25,26)16-7-2-12(11-23)10-13(16)8-9-19/h2-7,10,24H,8-9H2,1H3/t17-/m0/s1
InChIKey	InChI	1.03	HRHAWLGWRWLWQL-KRWDZBQOSA-N
SMILES_CANONICAL	CACTVS	3.370	C[C@](O)(c1ccc(cc1)[S](=O)(=O)c2ccc(cc2CCF)C#N)C(F)(F)F
SMILES	CACTVS	3.370	C[C](O)(c1ccc(cc1)[S](=O)(=O)c2ccc(cc2CCF)C#N)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	C[C@](c1ccc(cc1)S(=O)(=O)c2ccc(cc2CCF)C#N)(C(F)(F)F)O
SMILES	OpenEye OEToolkits	1.7.6	CC(c1ccc(cc1)S(=O)(=O)c2ccc(cc2CCF)C#N)(C(F)(F)F)O

222415

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