Chemical Components in the PDB

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HE3 : Summary

Code

HE3

One-letter code

X

Molecule name

2-HYDROXYETHYL DIHYDROTHIACHROME DIPHOSPHATE

Synonyms

2-{(9AS)-9A-[(1S)-1-HYDROXYETHYL]-2,7-DIMETHYL-9A,10-DIHYDRO-5H-PYRIMIDO[4,5-D][1,3]THIAZOLO[3,2-A]PYRIMIDIN-8-YL}ETHYL TRIHYDROGEN DIPHOSPHATE

Systematic names

ProgramVersionName
ACDLabs 10.04 2-{(9aS)-9a-[(1S)-1-hydroxyethyl]-2,7-dimethyl-9a,10-dihydro-5H-pyrimido[4,5-d][1,3]thiazolo[3,2-a]pyrimidin-8-yl}ethyl trihydrogen diphosphate

Formula

C14 H22 N4 O8 P2 S

Formal charge

0

Molecular weight

468.359 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(O)(O)OP(=O)(O)OCCC=2SC3(Nc1nc(ncc1CN3C=2C)C)C(O)C
SMILES CACTVS 3.341 C[CH](O)[C]12Nc3nc(C)ncc3CN1C(=C(CCO[P](O)(=O)O[P](O)(O)=O)S2)C
SMILES OpenEye OEToolkits 1.5.0 Cc1ncc2c(n1)NC3(N(C2)C(=C(S3)CCOP(=O)(O)OP(=O)(O)O)C)C(C)O
Canonical SMILES CACTVS 3.341 C[C@H](O)[C@]12Nc3nc(C)ncc3CN1C(=C(CCO[P@@](O)(=O)O[P](O)(O)=O)S2)C
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1ncc2c(n1)N[C@]3([N@@](C2)C(=C(S3)CCO[P@](=O)(O)OP(=O)(O)O)C)[C@H](C)O

IUPAC InChI

InChI=1S/C14H22N4O8P2S/c1-8-12(4-5-25-28(23,24)26-27(20,21)22)29-14(9(2)19)17-13-11(7-18(8)14)6-15-10(3)16-13/h6,9,19H,4-5,7H2,1-3H3,(H,23,24)(H,15,16,17)(H2,20,21,22)/t9-,14-/m0/s1

IUPAC InChI key

UQFVHIGKDHNMJT-XPTSAGLGSA-N
HE3

wwPDB Information

Atom count

51 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-04-10

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned