Chemical Components in the PDB

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NTI : Summary

Code

NTI

One-letter code

X

Molecule name

2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl acetate

Systematic names

ProgramVersionName
ACDLabs 12.01 2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl acetate
OpenEye OEToolkits 1.7.6 [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] ethanoate

Formula

C12 H9 N3 O5 S

Formal charge

0

Molecular weight

307.282 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc1ncc(s1)[N+]([O-])=O)c2ccccc2OC(=O)C
SMILES CACTVS 3.370 CC(=O)Oc1ccccc1C(=O)Nc2sc(cn2)[N+]([O-])=O
SMILES OpenEye OEToolkits 1.7.6 CC(=O)Oc1ccccc1C(=O)Nc2ncc(s2)[N+](=O)[O-]
Canonical SMILES CACTVS 3.370 CC(=O)Oc1ccccc1C(=O)Nc2sc(cn2)[N+]([O-])=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(=O)Oc1ccccc1C(=O)Nc2ncc(s2)[N+](=O)[O-]

IUPAC InChI

InChI=1S/C12H9N3O5S/c1-7(16)20-9-5-3-2-4-8(9)11(17)14-12-13-6-10(21-12)15(18)19/h2-6H,1H3,(H,13,14,17)

IUPAC InChI key

YQNQNVDNTFHQSW-UHFFFAOYSA-N
NTI

wwPDB Information

Atom count

30 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-12-26

Last modified at

2012-08-24

Status

Released

Obsoleted

Not Assigned