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- ChemComp-MYL: Mycalamide A -

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Basic information

EntryDatabase: PDB chemical components / ID: MYL
NameName: Mycalamide A
Synonyms: (2S)-N-{(4R,4aS,6R,8S,8aR)-6-[(2S)-2,3-dihydroxypropyl]-8-methoxy-7,7-dimethylhexahydropyrano[3,2-d][1,3]dioxin-4-yl}-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylidenetetrahydro- ...Synonyms: (2S)-N-{(4R,4aS,6R,8S,8aR)-6-[(2S)-2,3-dihydroxypropyl]-8-methoxy-7,7-dimethylhexahydropyrano[3,2-d][1,3]dioxin-4-yl}-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylidenetetrahydro-2H-pyran-2-yl]ethanamide

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Chemical information

Composition
Formula: C24H41NO10 / Number of atoms: 76 / Formula weight: 503.583 / Formal charge: 0
Others

3i55

Type: NON-POLYMER / PDB classification: HETAD / Three letter code: MYL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3I55
History
Create componentAug 21, 2009
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / ChEMBL / 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 11.02O=C(NC2OCOC1C(OC)C(C(OC12)CC(O)CO)(C)C)C(O)C3(OC)OC(C)C(C(=C)/C3)C
CACTVS 3.352CO[CH]1[CH]2OCO[CH](NC(=O)[CH](O)[C]3(CC(=C)[CH](C)[CH](C)O3)OC)[CH]2O[CH](C[CH](O)CO)C1(C)C
OpenEye OEToolkits 1.7.0CC1C(OC(CC1=C)(C(C(=O)NC2C3C(C(C(C(O3)CC(CO)O)(C)C)OC)OCO2)O)OC)C

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SMILES CANONICAL

CACTVS 3.352CO[C@@H]1[C@H]2OCO[C@@H](NC(=O)[C@@H](O)[C@]3(CC(=C)[C@@H](C)[C@@H](C)O3)OC)[C@H]2O[C@H](C[C@H](O)CO)C1(C)C
OpenEye OEToolkits 1.7.0C[C@H]1[C@H](O[C@](CC1=C)([C@@H](C(=O)N[C@H]2[C@@H]3[C@@H]([C@H](C([C@H](O3)C[C@@H](CO)O)(C)C)OC)OCO2)O)OC)C

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InChI

InChI 1.03InChI=1S/C24H41NO10/c1-12-9-24(31-7,35-14(3)13(12)2)19(28)21(29)25-22-18-17(32-11-33-22)20(30-6)23(4,5)16(34-18)8-15(27)10-26/h13-20,22,26-28H,1,8-11H2,2-7H3,(H,25,29)/t13-,14-,15+,16-,17+,18+,19-,20-,22-,24-/m1/s1

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InChIKey

InChI 1.03IJASURGZDJYQGF-RXLGVIKCSA-N

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SYSTEMATIC NAME

ACDLabs 11.02(2S)-N-{(4R,4aS,6R,8S,8aR)-6-[(2S)-2,3-dihydroxypropyl]-8-methoxy-7,7-dimethylhexahydropyrano[3,2-d][1,3]dioxin-4-yl}-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylidenetetrahydro-2H-pyran-2-yl]ethanamide (non-preferred name)
OpenEye OEToolkits 1.6.1(2S)-N-[(4R,4aS,6R,8S,8aR)-6-[(2S)-2,3-dihydroxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylidene-oxan-2-yl]ethanamide

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PDB entries

Showing all 1 items

PDB-3i55:
Co-crystal structure of Mycalamide A Bound to the Large Ribosomal Subunit

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