Chemical Components in the PDB

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C95 : Summary

Code

C95

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C15 H10 N2 O4 S

Formal charge

0

Molecular weight

314.316 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1C(\SC(=[N@H])N1)=C\c3oc(c2ccc(C(=O)O)cc2)cc3
SMILES CACTVS 3.341 OC(=O)c1ccc(cc1)c2oc(cc2)C=C3SC(=N)NC3=O
SMILES OpenEye OEToolkits 1.5.0 [H]N=C1NC(=O)C(=Cc2ccc(o2)c3ccc(cc3)C(=O)O)S1
Canonical SMILES CACTVS 3.341 OC(=O)c1ccc(cc1)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(cc3)C(=O)O)/S1

IUPAC InChI

InChI=1S/C15H10N2O4S/c16-15-17-13(18)12(22-15)7-10-5-6-11(21-10)8-1-3-9(4-2-8)14(19)20/h1-7H,(H,19,20)(H2,16,17,18)/b12-7-

IUPAC InChI key

JLRKRQCTYQGDKJ-GHXNOFRVSA-N
C95

wwPDB Information

Atom count

32 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-04-27

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned