Chemical Components in the PDB

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1HF : Summary

Code

1HF

One-letter code

X

Molecule name

(3E)-3-{(2Z)-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene}-2-oxo-2,3-dihydro-1H-indole-5-sulfonic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (3E)-3-{(2Z)-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene}-2-oxo-2,3-dihydro-1H-indole-5-sulfonic acid
OpenEye OEToolkits 1.7.6 (3E)-3-[(Z)-[(5Z)-5-(furan-2-ylmethylidene)-4-oxidanylidene-1,3-thiazolidin-2-ylidene]hydrazinylidene]-2-oxidanylidene-1H-indole-5-sulfonic acid

Formula

C16 H10 N4 O6 S2

Formal charge

0

Molecular weight

418.404 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(O)c4ccc3c(C(=N\N=C1/S/C(C(=O)N1)=C\c2occc2)/C(=O)N3)c4
SMILES CACTVS 3.370 O[S](=O)(=O)c1ccc2NC(=O)C(=NN=C3NC(=O)C(S3)=Cc4occc4)c2c1
SMILES OpenEye OEToolkits 1.7.6 c1cc(oc1)C=C2C(=O)NC(=NN=C3c4cc(ccc4NC3=O)S(=O)(=O)O)S2
Canonical SMILES CACTVS 3.370 O[S](=O)(=O)c1ccc2NC(=O)C(=N/N=C\3NC(=O)C(/S\3)=C/c4occc4)/c2c1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(oc1)/C=C\2/C(=O)N/C(=N/N=C/3\c4cc(ccc4NC3=O)S(=O)(=O)O)/S2

IUPAC InChI

InChI=1S/C16H10N4O6S2/c21-14-12(6-8-2-1-5-26-8)27-16(18-14)20-19-13-10-7-9(28(23,24)25)3-4-11(10)17-15(13)22/h1-7H,(H,17,19,22)(H,18,20,21)(H,23,24,25)/b12-6-

IUPAC InChI key

DBUSJFAIUHYMER-SDQBBNPISA-N
1HF

wwPDB Information

Atom count

38 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-02-06

Last modified at

2020-02-14

Status

Released

Obsoleted

Not Assigned