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- ChemComp-Y08: (E,2R,3R,4S,5R)-N-[[(3S)-1-cyclopropylcarbonylpiperidin-3-yl]meth... -

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Basic information

EntryDatabase: PDB chemical components / ID: Y08
NameName: (E,2R,3R,4S,5R)-N-[[(3S)-1-cyclopropylcarbonylpiperidin-3-yl]methyl]-2-methoxy-8,8-dimethyl-3,4,5-tris(oxidanyl)non-6-enamide

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Chemical information

Composition
Formula: C22H38N2O6 / Number of atoms: 68 / Formula weight: 426.547 / Formal charge: 0
Others

3pkc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: Y08 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3PKC
History
Create componentNov 15, 2010
Modify descriptorJun 4, 2011
Modify nameJun 17, 2012
External linksUniChem / ChemSpider / 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 12.01O=C(N1CCCC(CNC(=O)C(OC)C(O)C(O)C(O)/C=C/C(C)(C)C)C1)C2CC2
CACTVS 3.370CO[CH]([CH](O)[CH](O)[CH](O)C=CC(C)(C)C)C(=O)NC[CH]1CCCN(C1)C(=O)C2CC2
OpenEye OEToolkits 1.7.6CC(C)(C)C=CC(C(C(C(C(=O)NCC1CCCN(C1)C(=O)C2CC2)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)NC[C@@H]1CCCN(C1)C(=O)C2CC2
OpenEye OEToolkits 1.7.6CC(C)(C)/C=C/[C@H]([C@@H]([C@H]([C@H](C(=O)NC[C@@H]1CCCN(C1)C(=O)C2CC2)OC)O)O)O

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InChI

InChI 1.03InChI=1S/C22H38N2O6/c1-22(2,3)10-9-16(25)17(26)18(27)19(30-4)20(28)23-12-14-6-5-11-24(13-14)21(29)15-7-8-15/h9-10,14-19,25-27H,5-8,11-13H2,1-4H3,(H,23,28)/b10-9+/t14-,16+,17-,18+,19+/m0/s1

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InChIKey

InChI 1.03JFNUXOSYQRHRBI-NNURDPEKSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R,3R,4S,5R,6E)-N-{[(3S)-1-(cyclopropylcarbonyl)piperidin-3-yl]methyl}-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-[[(3S)-1-cyclopropylcarbonylpiperidin-3-yl]methyl]-2-methoxy-8,8-dimethyl-3,4,5-tris(oxidanyl)non-6-enamide

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PDB entries

Showing all 2 items

PDB-3pkc:
M. tuberculosis MetAP with bengamide analog Y08, in Mn form

PDB-4flj:
Human MetAP1 with bengamide analog Y08, in Mn form

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