Chemical Components in the PDB

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VNP : Summary

Code

VNP

One-letter code

X

Molecule name

3-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-5-(2-{[HYDROXY(PHOSPHONOAMINO)PHOSPHORYL]OXY}ETHYL)-4-METHYL-1,3-THIAZOL-3-I UM

Systematic names

ProgramVersionName
ACDLabs 10.04 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(S)-hydroxy(phosphonoamino)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium
OpenEye OEToolkits 1.5.0 [[2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy-hydroxy-phosphoryl]amino]phosphonic acid

Formula

C12 H20 N5 O6 P2 S

Formal charge

1

Molecular weight

424.33 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(O)(O)NP(=O)(O)OCCc1sc[n+](c1C)Cc2c(nc(nc2)C)N
SMILES CACTVS 3.341 Cc1ncc(C[n+]2csc(CCO[P](O)(=O)N[P](O)(O)=O)c2C)c(N)n1
SMILES OpenEye OEToolkits 1.5.0 Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCOP(=O)(NP(=O)(O)O)O
Canonical SMILES CACTVS 3.341 Cc1ncc(C[n+]2csc(CCO[P@](O)(=O)N[P](O)(O)=O)c2C)c(N)n1
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCO[P@](=O)(NP(=O)(O)O)O

IUPAC InChI

InChI=1S/C12H19N5O6P2S/c1-8-11(3-4-23-25(21,22)16-24(18,19)20)26-7-17(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H5-,13,14,15,16,18,19,20,21,22)/p+1

IUPAC InChI key

LWNISHVQCROCTL-UHFFFAOYSA-O
VNP

wwPDB Information

Atom count

46 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-03-14

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned