Chemical Components in the PDB

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T98 : Summary

Code

T98

One-letter code

X

Molecule name

5-(4,4-DIMETHYL-2-THIOXO-1,4-DIHYDRO-2H-3,1-BENZOXAZIN-6-YL)-1-METHYL-1H-PYRROLE-2-CARBONITRILE

Synonyms

TANAPROGET

Systematic names

ProgramVersionName
ACDLabs 10.04 5-(4,4-dimethyl-2-thioxo-1,4-dihydro-2H-3,1-benzoxazin-6-yl)-1-methyl-1H-pyrrole-2-carbonitrile
OpenEye OEToolkits 1.5.0 5-(4,4-dimethyl-2-sulfanylidene-1H-3,1-benzoxazin-6-yl)-1-methyl-pyrrole-2-carbonitrile

Formula

C16 H15 N3 O S

Formal charge

0

Molecular weight

297.375 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 N#Cc3ccc(c1ccc2NC(=S)OC(c2c1)(C)C)n3C
SMILES CACTVS 3.341 Cn1c(ccc1c2ccc3NC(=S)OC(C)(C)c3c2)C#N
SMILES OpenEye OEToolkits 1.5.0 CC1(c2cc(ccc2NC(=S)O1)c3ccc(n3C)C#N)C
Canonical SMILES CACTVS 3.341 Cn1c(ccc1c2ccc3NC(=S)OC(C)(C)c3c2)C#N
Canonical SMILES OpenEye OEToolkits 1.5.0 CC1(c2cc(ccc2NC(=S)O1)c3ccc(n3C)C#N)C

IUPAC InChI

InChI=1S/C16H15N3OS/c1-16(2)12-8-10(4-6-13(12)18-15(21)20-16)14-7-5-11(9-17)19(14)3/h4-8H,1-3H3,(H,18,21)

IUPAC InChI key

PYVFWTPEBMRKSR-UHFFFAOYSA-N
T98

wwPDB Information

Atom count

36 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-06-17

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned