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- ChemComp-YZ6: (E,2R,3R,4S,5R)-N-[(3R)-3-(furan-2-yl)-3-phenyl-propyl]-2-methoxy... -

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Basic information

EntryDatabase: PDB chemical components / ID: YZ6
NameName: (E,2R,3R,4S,5R)-N-[(3R)-3-(furan-2-yl)-3-phenyl-propyl]-2-methoxy-8,8-dimethyl-3,4,5-tris(oxidanyl)non-6-enamide

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Chemical information

Composition
Formula: C25H35NO6 / Number of atoms: 67 / Formula weight: 445.549 / Formal charge: 0
Others

4fll

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: YZ6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4FLL
History
Create componentJun 17, 2012
Initial releaseSep 14, 2012
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

ACDLabs 12.01O=C(NCCC(c1occc1)c2ccccc2)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[CH](c1occc1)c2ccccc2
OpenEye OEToolkits 1.7.6CC(C)(C)C=CC(C(C(C(C(=O)NCCC(c1ccccc1)c2ccco2)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[C@@H](c1occc1)c2ccccc2
OpenEye OEToolkits 1.7.6CC(C)(C)/C=C/[C@H]([C@@H]([C@H]([C@H](C(=O)NCC[C@H](c1ccccc1)c2ccco2)OC)O)O)O

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InChI

InChI 1.03InChI=1S/C25H35NO6/c1-25(2,3)14-12-19(27)21(28)22(29)23(31-4)24(30)26-15-13-18(20-11-8-16-32-20)17-9-6-5-7-10-17/h5-12,14,16,18-19,21-23,27-29H,13,15H2,1-4H3,(H,26,30)/b14-12+/t18-,19-,21+,22-,23-/m1/s1

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InChIKey

InChI 1.03WQHBNFLTBJLEJU-VQDAETQCSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R,3R,4S,5R,6E)-N-[(3R)-3-(furan-2-yl)-3-phenylpropyl]-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-[(3R)-3-(furan-2-yl)-3-phenyl-propyl]-2-methoxy-8,8-dimethyl-3,4,5-tris(oxidanyl)non-6-enamide

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PDB entries

Showing all 1 items

PDB-4fll:
Human MetAP1 with bengamide analog YZ6, in Mn form

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