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Summary Geometry Related PDB entries

33T

Summary

Name:	3-chloro-4-({(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl}sulfonyl)benzamide
Formula:	C19 H18 Cl F4 N3 O3 S
Formal charge:	0
Formula weight:	479.876 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	3-chloro-4-({(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl}sulfonyl)benzamide
OpenEye OEToolkits	1.5.0	3-chloro-4-[(1S,2R,4S)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-piperazin-1-yl]sulfonyl-benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(N)c1ccc(c(Cl)c1)S(=O)(=O)N3C(CN(c2c(cc(F)cc2)C(F)(F)F)CC3)C
SMILES_CANONICAL	CACTVS	3.341	C[C@@H]1CN(CCN1[S](=O)(=O)c2ccc(cc2Cl)C(N)=O)c3ccc(F)cc3C(F)(F)F
SMILES	CACTVS	3.341	C[CH]1CN(CCN1[S](=O)(=O)c2ccc(cc2Cl)C(N)=O)c3ccc(F)cc3C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	C[C@@H]1C[N@](CC[N@@]1S(=O)(=O)c2ccc(cc2Cl)C(=O)N)c3ccc(cc3C(F)(F)F)F
SMILES	OpenEye OEToolkits	1.5.0	CC1CN(CCN1S(=O)(=O)c2ccc(cc2Cl)C(=O)N)c3ccc(cc3C(F)(F)F)F
InChI	InChI	1.03	InChI=1S/C19H18ClF4N3O3S/c1-11-10-26(16-4-3-13(21)9-14(16)19(22,23)24)6-7-27(11)31(29,30)17-5-2-12(18(25)28)8-15(17)20/h2-5,8-9,11H,6-7,10H2,1H3,(H2,25,28)/t11-/m1/s1
InChIKey	InChI	1.03	OMWNFYWEMXUREB-LLVKDONJSA-N

223166

数据于2024-07-31公开中

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