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- ChemComp-7F7: [6-methyl-5-oxidanyl-4-[(~{E})-[(3~{R})-2-oxidanylideneazepan-3-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7F7
NameName: [6-methyl-5-oxidanyl-4-[(~{E})-[(3~{R})-2-oxidanylideneazepan-3-yl]iminomethyl]pyridin-3-yl]methyl dihydrogen phosphate

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Chemical information

Composition
Formula: C14H20N3O6P / Number of atoms: 44 / Formula weight: 357.299 / Formal charge: 0
Others

5m4b

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7F7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5M4B
History
Create componentOct 18, 2016
Initial releaseApr 19, 2017
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]2CCCCNC2=O)c1O
OpenEye OEToolkits 2.0.6Cc1c(c(c(cn1)COP(=O)(O)O)C=NC2CCCCNC2=O)O

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SMILES CANONICAL

CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(C=N[C@@H]2CCCCNC2=O)c1O
OpenEye OEToolkits 2.0.6Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/[C@@H]2CCCCNC2=O)O

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InChI

InChI 1.03InChI=1S/C14H20N3O6P/c1-9-13(18)11(10(6-16-9)8-23-24(20,21)22)7-17-12-4-2-3-5-15-14(12)19/h6-7,12,18H,2-5,8H2,1H3,(H,15,19)(H2,20,21,22)/b17-7+/t12-/m1/s1

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InChIKey

InChI 1.03QOFJUFQRGNVZPX-KOSUEXCASA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6[6-methyl-5-oxidanyl-4-[(~{E})-[(3~{R})-2-oxidanylideneazepan-3-yl]iminomethyl]pyridin-3-yl]methyl dihydrogen phosphate

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PDB entries

Showing all 2 items

PDB-5m4b:
Alpha-amino epsilon-caprolactam racemase D210A mutant in complex with PLP and geminal diamine intermediate

PDB-5m4d:
Alpha-amino epsilon-caprolactam racemase K241A mutant in complex with D-ACL (external aldimine)

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