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- ChemComp-TP8: 5-(2-{[HYDROXY(PHOSPHONOOXY)PHOSPHORYL]OXY}ETHYL)-2-[(1Z)-1-HYDRO... -

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Basic information

EntryDatabase: PDB chemical components / ID: TP8
NameName: 5-(2-{[hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-2-[(1Z)-1-hydroxy-3-(phosphonooxy)prop-1-en-1-yl]-3-{[(4Z)-4-imino-2-
Synonyms: PUTATIVE ENOL(ATE)-THDP REACTION INTERMEDIATE

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Chemical information

Composition
Formula: C15H21N4O12P3S / Number of atoms: 56 / Formula weight: 574.333 / Formal charge: -2
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: TP8
History
Create componentOct 13, 2006
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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

CACTVS 3.341CC1=NC(=N)[CH](C[n+]2c(C)c(CCO[P]([O-])(=O)O[P](O)([O-])=O)sc2C(O)=CCO[P](O)([O-])=O)C=N1
OpenEye OEToolkits 1.5.0[H]N=C1C(C=NC(=N1)C)C[n+]2c(c(sc2C(=CCOP(=O)(O)[O-])O)CCOP(=O)([O-])OP(=O)(O)[O-])C

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SMILES CANONICAL

CACTVS 3.341CC1=NC(=N)[C@@H](C[n+]2c(C)c(CCO[P]([O-])(=O)O[P](O)([O-])=O)sc2\C(O)=C\CO[P](O)([O-])=O)C=N1
OpenEye OEToolkits 1.5.0[H]/N=C/1\[C@H](C=NC(=N1)C)C[n+]2c(c(sc2/C(=C/CO[P@](=O)(O)[O-])/O)CCO[P@](=O)([O-])O[P@@](=O)(O)[O-])C

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InChI

InChI 1.03InChI=1S/C15H23N4O12P3S/c1-9-13(4-6-30-34(27,28)31-33(24,25)26)35-15(12(20)3-5-29-32(21,22)23)19(9)8-11-7-17-10(2)18-14(11)16/h3,7,11,16H,4-6,8H2,1-2H3,(H5-,20,21,22,23,24,25,26,27,28)/p-2/b12-3-,16-14+

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InChIKey

InChI 1.03IYJJFPCOWJABBY-AOCMNYQTSA-L

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PDB entries

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PDB-2ihu:
Carboxyethylarginine synthase from Streptomyces clavuligerus: putative reaction intermediate complex

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