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- ChemComp-G03: methyl (2S)-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin... -

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Basic information

EntryDatabase: PDB chemical components / ID: G03
NameName: methyl (2S)-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]-4-methylsulfanyl-butanoate

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Chemical information

Composition
Formula: C14H23N2O7PS / Number of atoms: 48 / Formula weight: 394.38 / Formal charge: 0
Others

7cig

Type: non-polymer / PDB classification: HETAIN / Three letter code: G03 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7CIG
History
Create componentJul 14, 2020
Initial releaseJan 27, 2021
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

CACTVS 3.385COC(=O)[CH](CCSC)NCc1c(O)c(C)ncc1CO[P](O)(O)=O
OpenEye OEToolkits 2.0.7Cc1c(c(c(cn1)COP(=O)(O)O)CNC(CCSC)C(=O)OC)O

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SMILES CANONICAL

CACTVS 3.385COC(=O)[C@H](CCSC)NCc1c(O)c(C)ncc1CO[P](O)(O)=O
OpenEye OEToolkits 2.0.7Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H](CCSC)C(=O)OC)O

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InChI

InChI 1.03InChI=1S/C14H23N2O7PS/c1-9-13(17)11(10(6-15-9)8-23-24(19,20)21)7-16-12(4-5-25-3)14(18)22-2/h6,12,16-17H,4-5,7-8H2,1-3H3,(H2,19,20,21)/t12-/m0/s1

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InChIKey

InChI 1.03XFBSUAILPATRCO-LBPRGKRZSA-N

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PDB entries

Showing all 1 items

PDB-7cig:
Crystal structure of L-methionine decarboxylase Q64A mutant from Streptomyces sp.590 in complexed with L- methionine methyl ester (geminal diamine form).

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