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- ChemComp-HMY: (1aR,8S,13S,14S,15aR)-5,13,14-trihydroxy-3-methoxy-8-methyl-8,9,1... -

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Basic information

EntryDatabase: PDB chemical components / ID: HMY
NameName: (1aR,8S,13S,14S,15aR)-5,13,14-trihydroxy-3-methoxy-8-methyl-8,9,13,14,15,15a-hexahydro-6H-oxireno[k][2]benzoxacyclotetradecine-6,12(1aH)-dione
Synonyms: Hypothemycin

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Chemical information

Composition
Formula: C19H22O8 / Number of atoms: 49 / Formula weight: 378.373 / Formal charge: 0
Others

3c9w

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HMY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3C9W
History
Create componentFeb 19, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
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 10.04O=C3C=CCC(OC(=O)c1c(cc(OC)cc1O)C2OC2CC(O)C3O)C
CACTVS 3.341COc1cc(O)c2C(=O)O[CH](C)CC=CC(=O)[CH](O)[CH](O)C[CH]3O[CH]3c2c1
OpenEye OEToolkits 1.5.0CC1CC=CC(=O)C(C(CC2C(O2)c3cc(cc(c3C(=O)O1)O)OC)O)O

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SMILES CANONICAL

CACTVS 3.341COc1cc(O)c2C(=O)O[C@@H](C)C\C=C/C(=O)[C@@H](O)[C@@H](O)C[C@H]3O[C@@H]3c2c1
OpenEye OEToolkits 1.5.0C[C@H]1CC=CC(=O)[C@H]([C@H](C[C@@H]2[C@H](O2)c3cc(cc(c3C(=O)O1)O)OC)O)O

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InChI

InChI 1.03InChI=1S/C19H22O8/c1-9-4-3-5-12(20)17(23)14(22)8-15-18(27-15)11-6-10(25-2)7-13(21)16(11)19(24)26-9/h3,5-7,9,14-15,17-18,21-23H,4,8H2,1-2H3/t9-,14-,15+,17+,18+/m0/s1

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InChIKey

InChI 1.03SSNQAUBBJYCSMY-LWQPPDATSA-N

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PDB entries

Showing all 1 items

PDB-3c9w:
Crystal Structure of ERK-2 with hypothemycin covalently bound

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