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- ChemComp-HE3: 2-HYDROXYETHYL DIHYDROTHIACHROME DIPHOSPHATE -

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Basic information

EntryDatabase: PDB chemical components / ID: HE3
NameName: 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

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Chemical information

Composition
Formula: C14H22N4O8P2S / Number of atoms: 51 / Formula weight: 468.359 / Formal charge: 0
Others

1ozg

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HE3 / Model coordinates PDB-ID: 1OZG
History
Create componentApr 10, 2003
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / ChEBI / DrugBank / PubChem / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

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

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SMILES CANONICAL

CACTVS 3.341C[C@H](O)[C@]12Nc3nc(C)ncc3CN1C(=C(CCO[P@@](O)(=O)O[P](O)(O)=O)S2)C
OpenEye OEToolkits 1.5.0Cc1ncc2c(n1)N[C@]3([N@@](C2)C(=C(S3)CCO[P@](=O)(O)OP(=O)(O)O)C)[C@H](C)O

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03UQFVHIGKDHNMJT-XPTSAGLGSA-N

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PDB entries

Showing all 2 items

PDB-1ozg:
The crystal structure of Klebsiella pneumoniae acetolactate synthase with enzyme-bound cofactor and with an unusual intermediate

PDB-1ozh:
The crystal structure of Klebsiella pneumoniae acetolactate synthase with enzyme-bound cofactor and with an unusual intermediate.

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