Chemical Components in the PDB

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O16 : Summary

Code

O16

One-letter code

X

Molecule name

3-(1,3-BENZOTHIAZOL-2-YL)-2-(1,4-DIOXO-1,2,3,4-TETRAHYDROPHTHALAZIN-6-YL)-5-[(E)-2-PHENYLVINYL]-3H-TETRAAZOL-2-IUM

Synonyms

2-(2F-BENZOTHIAZOLYL)-5-STYRYL-3-(4F-PHTHALHYDRAZIDYL) TETRAZOLIUM CHLORIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 2-(1,3-benzothiazol-2-yl)-3-(1,4-dioxo-1,2,3,4-tetrahydrophthalazin-6-yl)-5-[(E)-2-phenylethenyl]-2H-tetrazol-3-ium
OpenEye OEToolkits 1.5.0 6-[3-(1,3-benzothiazol-2-yl)-5-[(E)-2-phenylethenyl]-1,2,3,4-tetrazol-2-ium-2-yl]-2,3-dihydrophthalazine-1,4-dione

Formula

C24 H16 N7 O2 S

Formal charge

1

Molecular weight

466.495 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C2c1cc(ccc1C(=O)NN2)[n+]5nc(nn5c3nc4ccccc4s3)\C=C\c6ccccc6
SMILES CACTVS 3.341 O=C1NNC(=O)c2cc(ccc12)[n+]3nc(C=Cc4ccccc4)nn3c5sc6ccccc6n5
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)C=Cc2nn([n+](n2)c3ccc4c(c3)C(=O)NNC4=O)c5nc6ccccc6s5
Canonical SMILES CACTVS 3.341 O=C1NNC(=O)c2cc(ccc12)[n+]3nc(\C=C\c4ccccc4)nn3c5sc6ccccc6n5
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)\C=C\c2nn([n+](n2)c3ccc4c(c3)C(=O)NNC4=O)c5nc6ccccc6s5

IUPAC InChI

InChI=1S/C24H15N7O2S/c32-22-17-12-11-16(14-18(17)23(33)27-26-22)30-28-21(13-10-15-6-2-1-3-7-15)29-31(30)24-25-19-8-4-5-9-20(19)34-24/h1-14H,(H,28,29)/p+1/b13-10+

IUPAC InChI key

BEIGFKLRGRRJJA-JLHYYAGUSA-O
O16

wwPDB Information

Atom count

50 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-11-13

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned