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- ChemComp-TD9: (5S)-5-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-5-(2-... -

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Basic information

EntryDatabase: PDB chemical components / ID: TD9
NameName: (5S)-5-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-5-(2-{[(phosphonatooxy)phosphinato]oxy}ethyl)-1,3-thiazol-3-ium-2-yl}-5-hydroxypentanoate

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Chemical information

Composition
Formula: C17H27N4O10P2S / Number of atoms: 61 / Formula weight: 541.43 / Formal charge: 1
Others

3zht

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TD9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3ZHT
History
Create componentJan 2, 2013
Other modificationJan 2, 2013
Initial releaseNov 13, 2013
External linksUniChem / ChemSpider / 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 12.01[O-]C(=O)CCCC(O)c1sc(c([n+]1Cc2cnc(nc2N)C)C)CCOP([O-])(=O)OP([O-])([O-])=O
CACTVS 3.370Cc1ncc(C[n+]2c(C)c(CCO[P](O)(=O)O[P](O)(O)=O)sc2[CH](O)CCCC(O)=O)c(N)n1
OpenEye OEToolkits 1.7.6Cc1c(sc([n+]1Cc2cnc(nc2N)C)C(CCCC(=O)O)O)CCOP(=O)(O)OP(=O)(O)O

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SMILES CANONICAL

CACTVS 3.370Cc1ncc(C[n+]2c(C)c(CCO[P](O)(=O)O[P](O)(O)=O)sc2[C@@H](O)CCCC(O)=O)c(N)n1
OpenEye OEToolkits 1.7.6Cc1c(sc([n+]1Cc2cnc(nc2N)C)[C@H](CCCC(=O)O)O)CCOP(=O)(O)OP(=O)(O)O

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InChI

InChI 1.03InChI=1S/C17H26N4O10P2S/c1-10-14(6-7-30-33(28,29)31-32(25,26)27)34-17(13(22)4-3-5-15(23)24)21(10)9-12-8-19-11(2)20-16(12)18/h8,13,22H,3-7,9H2,1-2H3,(H5-,18,19,20,23,24,25,26,27,28,29)/p-3/t13-/m0/s1

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InChIKey

InChI 1.03WMOBQHPEAJZBCW-ZDUSSCGKSA-K

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SYSTEMATIC NAME

ACDLabs 12.01(5S)-5-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-5-(2-{[(phosphonatooxy)phosphinato]oxy}ethyl)-1,3-thiazol-3-ium-2-yl}-5-hydroxypentanoate
OpenEye OEToolkits 1.7.6(5S)-5-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-5-[2-[oxidanyl(phosphonooxy)phosphoryl]oxyethyl]-1,3-thiazol-3-ium-2-yl]-5-oxidanyl-pentanoic acid

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PDB entries

Showing all 1 items

PDB-3zht:
Crystal structure of the SucA domain of Mycobacterium smegmatis KGD, first post-decarboxylation intermediate from 2-oxoadipate

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