Chemical Components in the PDB

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2PV : Summary

Code

2PV

One-letter code

X

Molecule name

(5~{E})-5-[(4-aminophenyl)methylidene]-2-azanylidene-1,3-thiazolidin-4-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (5~{E})-5-[(4-aminophenyl)methylidene]-2-azanylidene-1,3-thiazolidin-4-one

Formula

C10 H9 N3 O S

Formal charge

0

Molecular weight

219.263 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Nc1ccc(cc1)C=C2SC(=N)NC2=O
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1C=C2C(=O)NC(=N)S2)N
Canonical SMILES CACTVS 3.385 Nc1ccc(cc1)\C=C/2SC(=N)NC/2=O
Canonical SMILES OpenEye OEToolkits 2.0.7 [H]/N=C\1/NC(=O)/C(=C\c2ccc(cc2)N)/S1

IUPAC InChI

InChI=1S/C10H9N3OS/c11-7-3-1-6(2-4-7)5-8-9(14)13-10(12)15-8/h1-5H,11H2,(H2,12,13,14)/b8-5+

IUPAC InChI key

QXOIZYPBCJHYLN-VMPITWQZSA-N
2PV

wwPDB Information

Atom count

24 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-12-24

Last modified at

2020-02-12

Status

Released

Obsoleted

Not Assigned