Chemical Components in the PDB

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TMV : Summary

Code

TMV

One-letter code

X

Molecule name

THIAMINE-PHOSPHOVANADATE

Systematic names

ProgramVersionName
ACDLabs 12.01 For multi-component charged structures, a total zero charge is required!
OpenEye OEToolkits 1.9.2 [2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy-oxidanyl-phosphoryl]oxy-tetrakis(oxidanyl)vanadium

Formula

C12 H21 N4 O8 P S V

Formal charge

1

Molecular weight

463.297 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O[V](O)(O)(O)O)(O)OCCc1sc[n+](c1C)Cc2c(nc(nc2)C)N
SMILES CACTVS 3.385 Cc1ncc(C[n+]2csc(CCO[P](O)(=O)O[V](O)(O)(O)O)c2C)c(N)n1
SMILES OpenEye OEToolkits 1.9.2 Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCOP(=O)(O)O[V](O)(O)(O)O
Canonical SMILES CACTVS 3.385 Cc1ncc(C[n+]2csc(CCO[P](O)(=O)O[V](O)(O)(O)O)c2C)c(N)n1
Canonical SMILES OpenEye OEToolkits 1.9.2 Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCOP(=O)(O)O[V](O)(O)(O)O

IUPAC InChI

InChI=1S/C12H17N4O4PS.4H2O.V/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13;;;;;/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19);4*1H2;/q;;;;;+5/p-4

IUPAC InChI key

FXAJDHPXAUOYGO-UHFFFAOYSA-J
TMV

wwPDB Information

Atom count

48 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-06-05

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned