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- ChemComp-1D4: CYCLOTRIDECYL 3,4,6-TRIDEOXY-3-(DIMETHYLAMINO)-BETA-D-XYLO-HEXOPY... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1D4
NameName: cyclotridecyl 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranoside

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Chemical information

Composition
Formula: C21H41NO3 / Number of atoms: 66 / Formula weight: 355.555 / Formal charge: 0
Others

2whw

Type: non-polymer / PDB classification: HETAIN / Three letter code: 1D4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2WHW
History
Create componentMay 7, 2009
Modify descriptorJun 4, 2011
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 10.04O(C1CCCCCCCCCCCC1)C2OC(CC(N(C)C)C2O)C
CACTVS 3.352C[CH]1C[CH]([CH](O)[CH](O1)OC2CCCCCCCCCCCC2)N(C)C
OpenEye OEToolkits 1.6.1CC1CC(C(C(O1)OC2CCCCCCCCCCCC2)O)N(C)C

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SMILES CANONICAL

CACTVS 3.352C[C@@H]1C[C@@H]([C@@H](O)[C@@H](O1)OC2CCCCCCCCCCCC2)N(C)C
OpenEye OEToolkits 1.6.1C[C@@H]1C[C@@H]([C@H]([C@@H](O1)OC2CCCCCCCCCCCC2)O)N(C)C

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InChI

InChI 1.03InChI=1S/C21H41NO3/c1-17-16-19(22(2)3)20(23)21(24-17)25-18-14-12-10-8-6-4-5-7-9-11-13-15-18/h17-21,23H,4-16H2,1-3H3/t17-,19+,20-,21+/m1/s1

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InChIKey

InChI 1.03LWQXCAWVTFBYID-PMXSJFBMSA-N

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SYSTEMATIC NAME

ACDLabs 10.04cyclotridecyl 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranoside
OpenEye OEToolkits 1.6.1(2S,3R,4S,6R)-2-cyclotridecyloxy-4-dimethylamino-6-methyl-oxan-3-ol

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PDB entries

Showing all 1 items

PDB-2whw:
Selective oxidation of carbolide C-H bonds by engineered macrolide P450 monooxygenase

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