Chemical Components in the PDB

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C94 : Summary

Code

C94

One-letter code

X

Molecule name

4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]FURAN-2-YL}-2-(TRIFLUOROMETHYL)BENZENESULFONAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 4-(5-{(Z)-[(2E)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl}furan-2-yl)-2-(trifluoromethyl)benzenesulfonamide
OpenEye OEToolkits 1.5.0 4-[5-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-2-(trifluoromethyl)benzenesulfonamide

Formula

C15 H10 F3 N3 O4 S2

Formal charge

0

Molecular weight

417.383 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1C(\SC(=[N@H])N1)=C\c3oc(c2ccc(c(c2)C(F)(F)F)S(=O)(=O)N)cc3
SMILES CACTVS 3.341 N[S](=O)(=O)c1ccc(cc1C(F)(F)F)c2oc(cc2)C=C3SC(=N)NC3=O
SMILES OpenEye OEToolkits 1.5.0 [H]N=C1NC(=O)C(=Cc2ccc(o2)c3ccc(c(c3)C(F)(F)F)S(=O)(=O)N)S1
Canonical SMILES CACTVS 3.341 N[S](=O)(=O)c1ccc(cc1C(F)(F)F)c2oc(cc2)\C=C3/SC(=N)NC3=O
Canonical SMILES OpenEye OEToolkits 1.5.0 [H]/N=C/1\NC(=O)/C(=C/c2ccc(o2)c3ccc(c(c3)C(F)(F)F)S(=O)(=O)N)/S1

IUPAC InChI

InChI=1S/C15H10F3N3O4S2/c16-15(17,18)9-5-7(1-4-12(9)27(20,23)24)10-3-2-8(25-10)6-11-13(22)21-14(19)26-11/h1-6H,(H2,19,21,22)(H2,20,23,24)/b11-6-

IUPAC InChI key

RGVVHQNJKUNSFQ-WDZFZDKYSA-N
C94

wwPDB Information

Atom count

37 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-04-30

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned