Chemical Components in the PDB

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91X : Summary

Code

91X

One-letter code

X

Molecule name

3-(1H-tetrazol-5-yl)-10lambda~6~-thioxanthene-9,10,10-trione

Systematic names

ProgramVersionName
ACDLabs 12.01 3-(1H-tetrazol-5-yl)-10lambda~6~-thioxanthene-9,10,10-trione
OpenEye OEToolkits 2.0.6 10,10-bis(oxidanylidene)-3-(1~{H}-1,2,3,4-tetrazol-5-yl)thioxanthen-9-one

Formula

C14 H8 N4 O3 S

Formal charge

0

Molecular weight

312.303 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c12cc(ccc1C(c3c(S2(=O)=O)cccc3)=O)c4nnnn4
SMILES CACTVS 3.385 O=C1c2ccccc2[S](=O)(=O)c3cc(ccc13)c4[nH]nnn4
SMILES OpenEye OEToolkits 2.0.6 c1ccc2c(c1)C(=O)c3ccc(cc3S2(=O)=O)c4[nH]nnn4
Canonical SMILES CACTVS 3.385 O=C1c2ccccc2[S](=O)(=O)c3cc(ccc13)c4[nH]nnn4
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc2c(c1)C(=O)c3ccc(cc3S2(=O)=O)c4[nH]nnn4

IUPAC InChI

InChI=1S/C14H8N4O3S/c19-13-9-3-1-2-4-11(9)22(20,21)12-7-8(5-6-10(12)13)14-15-17-18-16-14/h1-7H,(H,15,16,17,18)

IUPAC InChI key

VIDCTSLIEZMQRF-UHFFFAOYSA-N
91X

wwPDB Information

Atom count

30 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-11-30

Last modified at

2018-11-30

Status

Released

Obsoleted

Not Assigned