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- ChemComp-Y16: (E,2R,3R,4S,5R)-N-(2-azanyl-2-oxidanylidene-ethyl)-2-methoxy-8,8-... -

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Basic information

EntryDatabase: PDB chemical components / ID: Y16
NameName: (E,2R,3R,4S,5R)-N-(2-azanyl-2-oxidanylidene-ethyl)-2-methoxy-8,8-dimethyl-3,4,5-tris(oxidanyl)non-6-enamide

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Chemical information

Composition
Formula: C14H26N2O6 / Number of atoms: 48 / Formula weight: 318.366 / Formal charge: 0
Others

3pkb

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: Y16 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3PKB
History
Create componentNov 15, 2010
Modify descriptorJun 4, 2011
Modify nameJun 17, 2012
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / PubChem / PubChem_TPharma / 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 12.01O=C(NCC(=O)N)C(OC)C(O)C(O)C(O)/C=C/C(C)(C)C
CACTVS 3.370CO[CH]([CH](O)[CH](O)[CH](O)C=CC(C)(C)C)C(=O)NCC(N)=O
OpenEye OEToolkits 1.7.6CC(C)(C)C=CC(C(C(C(C(=O)NCC(=O)N)OC)O)O)O

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SMILES CANONICAL

CACTVS 3.370CO[C@H]([C@H](O)[C@@H](O)[C@H](O)\C=C\C(C)(C)C)C(=O)NCC(N)=O
OpenEye OEToolkits 1.7.6CC(C)(C)/C=C/[C@H]([C@@H]([C@H]([C@H](C(=O)NCC(=O)N)OC)O)O)O

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InChI

InChI 1.03InChI=1S/C14H26N2O6/c1-14(2,3)6-5-8(17)10(19)11(20)12(22-4)13(21)16-7-9(15)18/h5-6,8,10-12,17,19-20H,7H2,1-4H3,(H2,15,18)(H,16,21)/b6-5+/t8-,10+,11-,12-/m1/s1

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InChIKey

InChI 1.03AVLHKXXFCITIMH-JXTMJACFSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R,3R,4S,5R,6E)-N-(2-amino-2-oxoethyl)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enamide (non-preferred name)
OpenEye OEToolkits 1.7.6(E,2R,3R,4S,5R)-N-(2-azanyl-2-oxidanylidene-ethyl)-2-methoxy-8,8-dimethyl-3,4,5-tris(oxidanyl)non-6-enamide

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PDB entries

Showing all 2 items

PDB-3pkb:
M. tuberculosis MetAP with bengamide analog Y16, in Mn form

PDB-4fli:
Human MetAP1 with bengamide analog Y16, in Mn form

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