Chemical Components in the PDB

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C96 : Summary

Code

C96

One-letter code

X

Molecule name

4-{5-[(1Z)-1-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)ETHYL]-2-FURYL}BENZENESULFONAMIDE

Systematic names

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

Formula

C15 H13 N3 O4 S2

Formal charge

0

Molecular weight

363.411 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1C(\SC(=[N@H])N1)=C(\c3oc(c2ccc(cc2)S(=O)(=O)N)cc3)C
SMILES CACTVS 3.341 CC(c1oc(cc1)c2ccc(cc2)[S](N)(=O)=O)=C3SC(=N)NC3=O
SMILES OpenEye OEToolkits 1.5.0 [H]N=C1NC(=O)C(=C(C)c2ccc(o2)c3ccc(cc3)S(=O)(=O)N)S1
Canonical SMILES CACTVS 3.341 CC(/c1oc(cc1)c2ccc(cc2)[S](N)(=O)=O)=C3/SC(=N)NC3=O
Canonical SMILES OpenEye OEToolkits 1.5.0 [H]/N=C/1\NC(=O)/C(=C(\C)/c2ccc(o2)c3ccc(cc3)S(=O)(=O)N)/S1

IUPAC InChI

InChI=1S/C15H13N3O4S2/c1-8(13-14(19)18-15(16)23-13)11-6-7-12(22-11)9-2-4-10(5-3-9)24(17,20)21/h2-7H,1H3,(H2,16,18,19)(H2,17,20,21)/b13-8-

IUPAC InChI key

AKFVRSQELXTCFW-JYRVWZFOSA-N
C96

wwPDB Information

Atom count

37 (24 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