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- ChemComp-KAM: N-[7-KETO-8-AMINOPELARGONIC ACID]-[3-HYDROXY-2-METHYL-5-PHOSPHONO... -

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Basic information

EntryDatabase: PDB chemical components / ID: KAM
NameName: N-[7-keto-8-aminopelargonic acid]-[3-hydroxy-2-methyl-5-phosphonooxymethyl-pyridin-4-yl-methane]
Synonyms: N-PYRIDOXYL-7-KETO-8-AMINOPELARGONIC ACID-5'-MONOPHOSPHATE

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Chemical information

Composition
Formula: C17H27N2O8P / Number of atoms: 55 / Formula weight: 418.379 / Formal charge: 0
Others

1dj9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KAM / Model coordinates PDB-ID: 1DJ9
History
Create componentDec 8, 1999
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / DrugBank / PubChem / ZINC / 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 10.04O=C(O)CCCCCC(=O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O)C
CACTVS 3.341C[CH](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(=O)CCCCCC(O)=O
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)CNC(C)C(=O)CCCCCC(=O)O)O

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SMILES CANONICAL

CACTVS 3.341C[C@H](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(=O)CCCCCC(O)=O
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H](C)C(=O)CCCCCC(=O)O)O

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InChI

InChI 1.03InChI=1S/C17H27N2O8P/c1-11(15(20)6-4-3-5-7-16(21)22)19-9-14-13(10-27-28(24,25)26)8-18-12(2)17(14)23/h8,11,19,23H,3-7,9-10H2,1-2H3,(H,21,22)(H2,24,25,26)/t11-/m0/s1

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InChIKey

InChI 1.03YXEXNGWPUWJMIT-NSHDSACASA-N

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SYSTEMATIC NAME

ACDLabs 10.04(8S)-8-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-7-oxononanoic acid
OpenEye OEToolkits 1.5.0(8S)-8-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]-7-oxo-nonanoic acid

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PDB entries

Showing all 1 items

PDB-1dj9:
CRYSTAL STRUCTURE OF 8-AMINO-7-OXONANOATE SYNTHASE (OR 7-KETO-8AMINIPELARGONATE OR KAPA SYNTHASE) COMPLEXED WITH PLP AND THE PRODUCT 8(S)-AMINO-7-OXONANONOATE (OR KAPA). THE ENZYME OF BIOTIN BIOSYNTHETIC PATHWAY.

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