Chemical Components in the PDB

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VT0 : Summary

Code

VT0

One-letter code

X

Molecule name

{[(2-phenylthieno[2,3-d]pyrimidin-4-yl)amino]methylene}bis(phosphonic acid)

Systematic names

ProgramVersionName
ACDLabs 12.01 {[(2-phenylthieno[2,3-d]pyrimidin-4-yl)amino]methylene}bis(phosphonic acid)
OpenEye OEToolkits 2.0.6 [[(2-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-phosphono-methyl]phosphonic acid

Formula

C13 H13 N3 O6 P2 S

Formal charge

0

Molecular weight

401.271 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O)(O)C(P(=O)(O)O)Nc1nc(nc2c1ccs2)c3ccccc3
SMILES CACTVS 3.385 O[P](O)(=O)C(Nc1nc(nc2sccc12)c3ccccc3)[P](O)(O)=O
SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)c2nc(c3ccsc3n2)NC(P(=O)(O)O)P(=O)(O)O
Canonical SMILES CACTVS 3.385 O[P](O)(=O)C(Nc1nc(nc2sccc12)c3ccccc3)[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)c2nc(c3ccsc3n2)NC(P(=O)(O)O)P(=O)(O)O

IUPAC InChI

InChI=1S/C13H13N3O6P2S/c17-23(18,19)13(24(20,21)22)16-11-9-6-7-25-12(9)15-10(14-11)8-4-2-1-3-5-8/h1-7,13H,(H,14,15,16)(H2,17,18,19)(H2,20,21,22)

IUPAC InChI key

OVNNLIKSDUSVRR-UHFFFAOYSA-N
VT0

wwPDB Information

Atom count

38 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-01-16

Last modified at

2018-08-31

Status

Released

Obsoleted

Not Assigned