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- ChemComp-G8G: (3Z)-4-{[(4-amino-2-methylpyrimidin-5-yl)methyl](formyl)amino}-3-... -

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Basic information

EntryDatabase: PDB chemical components / ID: G8G
NameName: (3Z)-4-{[(4-amino-2-methylpyrimidin-5-yl)methyl](formyl)amino}-3-sulfanylpent-3-en-1-yl trihydrogen diphosphate

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Chemical information

Composition
Formula: C12H20N4O8P2S / Number of atoms: 47 / Formula weight: 442.322 / Formal charge: 0
Others

6del

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: G8G / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6DEL
History
Create componentMay 14, 2018
Initial releaseSep 26, 2018
External linksUniChem / ChemSpider / PubChem / 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 12.01S/C(CCOP(OP(O)(O)=O)(=O)O)=C(\N(C=O)Cc1c(N)nc(C)nc1)C
CACTVS 3.385Cc1ncc(CN(C=O)C(C)=C(S)CCO[P](O)(=O)O[P](O)(O)=O)c(N)n1
OpenEye OEToolkits 2.0.6Cc1ncc(c(n1)N)CN(C=O)C(=C(CCOP(=O)(O)OP(=O)(O)O)S)C

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SMILES CANONICAL

CACTVS 3.385Cc1ncc(CN(C=O)C(/C)=C(\S)CCO[P](O)(=O)O[P](O)(O)=O)c(N)n1
OpenEye OEToolkits 2.0.6Cc1ncc(c(n1)N)CN(C=O)/C(=C(/CCOP(=O)(O)OP(=O)(O)O)\S)/C

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InChI

InChI 1.03InChI=1S/C12H20N4O8P2S/c1-8(11(27)3-4-23-26(21,22)24-25(18,19)20)16(7-17)6-10-5-14-9(2)15-12(10)13/h5,7,27H,3-4,6H2,1-2H3,(H,21,22)(H2,13,14,15)(H2,18,19,20)/b11-8-

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InChIKey

InChI 1.03ODQNREFTECDKDB-FLIBITNWSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3Z)-4-{[(4-amino-2-methylpyrimidin-5-yl)methyl](formyl)amino}-3-sulfanylpent-3-en-1-yl trihydrogen diphosphate
OpenEye OEToolkits 2.0.6[(~{Z})-4-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl-methanoyl-amino]-3-sulfanyl-pent-3-enyl] phosphono hydrogen phosphate

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PDB entries

Showing all 1 items

PDB-6del:
Crystal structure of Candida albicans acetohydroxyacid synthase in complex with the herbicide chlorimuron ethyl

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