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- ChemComp-9ZN: (2~{R})-3-methyl-2-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxyme... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9ZN
NameName: (2~{R})-3-methyl-2-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]-3-sulfanyl-butanoic acid

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Chemical information

Composition
Formula: C13H19N2O7PS / Number of atoms: 43 / Formula weight: 378.338 / Formal charge: 0
Others

7xen

Type: non-polymer / PDB classification: HETAIN / Three letter code: 9ZN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7XEN
History
Create componentApr 5, 2022
Initial releaseApr 5, 2023
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 3.385Cc1ncc(CO[P](O)(O)=O)c(C=N[CH](C(O)=O)C(C)(C)S)c1O
OpenEye OEToolkits 2.0.7Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(C(=O)O)C(C)(C)S)O

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SMILES CANONICAL

CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(C=N[C@H](C(O)=O)C(C)(C)S)c1O
OpenEye OEToolkits 2.0.7Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/[C@H](C(=O)O)C(C)(C)S)O

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InChI

InChI 1.03InChI=1S/C13H19N2O7PS/c1-7-10(16)9(5-15-11(12(17)18)13(2,3)24)8(4-14-7)6-22-23(19,20)21/h4-5,11,16,24H,6H2,1-3H3,(H,17,18)(H2,19,20,21)/b15-5+/t11-/m1/s1

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InChIKey

InChI 1.03QCEQCGHUNRWSKE-WFWRNDJQSA-N

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PDB entries

Showing all 2 items

PDB-7xen:
SufS with L-penicillamine

PDB-7xes:
NifS with L-penicillamine

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