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- ChemComp-6PW: 1,5-anhydro-2,3,4-trideoxy-3-{[(4S)-3,3-dimethyl-1-(8-methylquino... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6PW
NameName: 1,5-anhydro-2,3,4-trideoxy-3-{[(4S)-3,3-dimethyl-1-(8-methylquinolin-2-yl)piperidine-4-carbonyl]amino}-D-erythro-hexitol

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Chemical information

Composition
Formula: C24H33N3O3 / Number of atoms: 63 / Formula weight: 411.537 / Formal charge: 0
Others

5k0i

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6PW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5K0I
History
Create componentMay 18, 2016
Initial releaseSep 14, 2016
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / 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 12.01O4CCC(NC(=O)C1C(C)(C)CN(CC1)c2ccc3c(n2)c(ccc3)C)CC4CO
CACTVS 3.385Cc1cccc2ccc(nc12)N3CC[CH](C(=O)N[CH]4CCO[CH](CO)C4)C(C)(C)C3
OpenEye OEToolkits 2.0.4Cc1cccc2c1nc(cc2)N3CCC(C(C3)(C)C)C(=O)NC4CCOC(C4)CO

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SMILES CANONICAL

CACTVS 3.385Cc1cccc2ccc(nc12)N3CC[C@H](C(=O)N[C@H]4CCO[C@H](CO)C4)C(C)(C)C3
OpenEye OEToolkits 2.0.4Cc1cccc2c1nc(cc2)N3CC[C@@H](C(C3)(C)C)C(=O)N[C@H]4CCO[C@@H](C4)CO

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InChI

InChI 1.03InChI=1S/C24H33N3O3/c1-16-5-4-6-17-7-8-21(26-22(16)17)27-11-9-20(24(2,3)15-27)23(29)25-18-10-12-30-19(13-18)14-28/h4-8,18-20,28H,9-15H2,1-3H3,(H,25,29)/t18-,19-,20+/m0/s1

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InChIKey

InChI 1.03OLJFTJILJDDJGV-SLFFLAALSA-N

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SYSTEMATIC NAME

ACDLabs 12.011,5-anhydro-2,3,4-trideoxy-3-{[(4S)-3,3-dimethyl-1-(8-methylquinolin-2-yl)piperidine-4-carbonyl]amino}-D-erythro-hexitol
OpenEye OEToolkits 2.0.4(4~{S})-~{N}-[(2~{S},4~{S})-2-(hydroxymethyl)oxan-4-yl]-3,3-dimethyl-1-(8-methylquinolin-2-yl)piperidine-4-carboxamide

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PDB entries

Showing all 1 items

PDB-5k0i:
mpges1 bound to an inhibitor

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