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- ChemComp-KKX: (2~{S},5~{S},6~{S})-2-acetamido-6-[[2-methyl-3-oxidanyl-5-(phosph... -

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Basic information

EntryDatabase: PDB chemical components / ID: KKX
NameName: (2~{S},5~{S},6~{S})-2-acetamido-6-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]-5,7-bis(oxidanyl)heptanoic acid
Synonyms: PLP-(5S,6S)-N2-acetyl-DADH

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Chemical information

Composition
Formula: C17H28N3O10P / Number of atoms: 59 / Formula weight: 465.392 / Formal charge: 0
Others

8gyj

Type: non-polymer / PDB classification: HETAIN / Three letter code: KKX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8GYJ
History
Create componentSep 27, 2022
Initial releaseFeb 22, 2023
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 3.385CC(=O)N[CH](CC[CH](O)[CH](CO)NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
OpenEye OEToolkits 2.0.7Cc1c(c(c(cn1)COP(=O)(O)O)CNC(CO)C(CCC(C(=O)O)NC(=O)C)O)O

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SMILES CANONICAL

CACTVS 3.385CC(=O)N[C@@H](CC[C@H](O)[C@H](CO)NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
OpenEye OEToolkits 2.0.7Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H](CO)[C@H](CC[C@@H](C(=O)O)NC(=O)C)O)O

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InChI

InChI 1.06InChI=1S/C17H28N3O10P/c1-9-16(24)12(11(5-18-9)8-30-31(27,28)29)6-19-14(7-21)15(23)4-3-13(17(25)26)20-10(2)22/h5,13-15,19,21,23-24H,3-4,6-8H2,1-2H3,(H,20,22)(H,25,26)(H2,27,28,29)/t13-,14-,15-/m0/s1

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InChIKey

InChI 1.06FNGADGGFBAIBRP-KKUMJFAQSA-N

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PDB entries

Showing all 1 items

PDB-8gyj:
Crystal structure of Fic25 complexed with PLP-(5S,6S)-N2-acetyl-DADH adduct from Streptomyces ficellus

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