Chemical Components in the PDB

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GAJ : Summary

Code

GAJ

One-letter code

X

Molecule name

N-TETRAZOL-5-YL 9-OXO-9H-XANTHENE-2 SULPHONAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-(1,4-dihydro-5H-tetrazol-5-ylidene)-9-oxo-9H-xanthene-2-sulfonamide
OpenEye OEToolkits 1.5.0 N-(1,4-dihydro-1,2,3,4-tetrazol-5-ylidene)-9-oxo-xanthene-2-sulfonamide

Formula

C14 H9 N5 O4 S

Formal charge

0

Molecular weight

343.317 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(/N=C1/NN=NN1)c3cc2C(=O)c4c(Oc2cc3)cccc4
SMILES CACTVS 3.341 O=C1c2ccccc2Oc3ccc(cc13)[S](=O)(=O)N=C4NN=NN4
SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)C(=O)c3cc(ccc3O2)S(=O)(=O)N=C4NN=NN4
Canonical SMILES CACTVS 3.341 O=C1c2ccccc2Oc3ccc(cc13)[S](=O)(=O)N=C4NN=NN4
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)C(=O)c3cc(ccc3O2)S(=O)(=O)N=C4NN=NN4

IUPAC InChI

InChI=1S/C14H9N5O4S/c20-13-9-3-1-2-4-11(9)23-12-6-5-8(7-10(12)13)24(21,22)17-14-15-18-19-16-14/h1-7H,(H2,15,16,17,18,19)

IUPAC InChI key

HJWYZPGYPZNDTN-UHFFFAOYSA-N
GAJ

wwPDB Information

Atom count

33 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-10-24

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned