Chemical Components in the PDB

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92U : Summary

Code

92U

One-letter code

X

Molecule name

[1,3-diethyl-2,2-bis(oxidanylidene)-2$l^{6},1,3-benzothiadiazol-5-yl]-(1-methyl-5-oxidanyl-pyrazol-4-yl)methanone

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 [1,3-diethyl-2,2-bis(oxidanylidene)-2$l^{6},1,3-benzothiadiazol-5-yl]-(1-methyl-5-oxidanyl-pyrazol-4-yl)methanone

Formula

C15 H18 N4 O4 S

Formal charge

0

Molecular weight

350.393 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCN1c2ccc(cc2N(CC)[S]1(=O)=O)C(=O)c3cnn(C)c3O
SMILES OpenEye OEToolkits 2.0.6 CCN1c2ccc(cc2N(S1(=O)=O)CC)C(=O)c3cnn(c3O)C
Canonical SMILES CACTVS 3.385 CCN1c2ccc(cc2N(CC)[S]1(=O)=O)C(=O)c3cnn(C)c3O
Canonical SMILES OpenEye OEToolkits 2.0.6 CCN1c2ccc(cc2N(S1(=O)=O)CC)C(=O)c3cnn(c3O)C

IUPAC InChI

InChI=1S/C15H18N4O4S/c1-4-18-12-7-6-10(8-13(12)19(5-2)24(18,22)23)14(20)11-9-16-17(3)15(11)21/h6-9,21H,4-5H2,1-3H3

IUPAC InChI key

QVDQRUFZWCVKJE-UHFFFAOYSA-N
92U

wwPDB Information

Atom count

42 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-12-07

Last modified at

2019-01-11

Status

Released

Obsoleted

Not Assigned