Chemical Components in the PDB

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5GY : Summary

Code

5GY

One-letter code

X

Molecule name

3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-[(1R)-2-fluoro-1-hydroxyethyl]-5-(2-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium

Systematic names

ProgramVersionName
ACDLabs 12.01 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-[(1R)-2-fluoro-1-hydroxyethyl]-5-(2-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium
OpenEye OEToolkits 2.0.4 2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-2-[(1~{R})-2-fluoranyl-1-oxidanyl-ethyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl phosphono hydrogen phosphate

Formula

C14 H22 F N4 O8 P2 S

Formal charge

1

Molecular weight

487.357 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Nc1c(cnc(C)n1)C[n+]2c(c(sc2C(O)CF)CCOP(=O)(O)OP(O)(=O)O)C
SMILES CACTVS 3.385 Cc1ncc(C[n+]2c(C)c(CCO[P](O)(=O)O[P](O)(O)=O)sc2[CH](O)CF)c(N)n1
SMILES OpenEye OEToolkits 2.0.4 Cc1c(sc([n+]1Cc2cnc(nc2N)C)C(CF)O)CCOP(=O)(O)OP(=O)(O)O
Canonical SMILES CACTVS 3.385 Cc1ncc(C[n+]2c(C)c(CCO[P](O)(=O)O[P](O)(O)=O)sc2[C@H](O)CF)c(N)n1
Canonical SMILES OpenEye OEToolkits 2.0.4 Cc1c(sc([n+]1Cc2cnc(nc2N)C)[C@@H](CF)O)CCOP(=O)(O)OP(=O)(O)O

IUPAC InChI

InChI=1S/C14H21FN4O8P2S/c1-8-12(3-4-26-29(24,25)27-28(21,22)23)30-14(11(20)5-15)19(8)7-10-6-17-9(2)18-13(10)16/h6,11,20H,3-5,7H2,1-2H3,(H4-,16,17,18,21,22,23,24,25)/p+1/t11-/m1/s1

IUPAC InChI key

RCUDZGRKYWDHTO-LLVKDONJSA-O
5GY

wwPDB Information

Atom count

52 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-09-24

Last modified at

2016-09-23

Status

Released

Obsoleted

Not Assigned