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- ChemComp-2OJ: N-(2-{[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methoxy}-6-{3-[(... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2OJ
NameName: N-(2-{[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methoxy}-6-{3-[(2,3,4,6-tetra-O-acetyl-beta-D-glucopyranosyl)oxy]propoxy}phenyl)-1-(propan-2-yl)piperidine-4-carboxamide

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Chemical information

Composition
Formula: C40H50ClN3O14S / Number of atoms: 109 / Formula weight: 864.355 / Formal charge: 0
Others

4nze
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2OJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4NZE
History
Create componentDec 16, 2013
Initial releaseJan 15, 2014
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 12.01Clc5sc(c1onc(c1)COc4cccc(OCCCOC2OC(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C2OC(=O)C)c4NC(=O)C3CCN(C(C)C)CC3)cc5
CACTVS 3.385CC(C)N1CCC(CC1)C(=O)Nc2c(OCCCO[CH]3O[CH](COC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)[CH]3OC(C)=O)cccc2OCc4cc(on4)c5sc(Cl)cc5
OpenEye OEToolkits 1.7.6CC(C)N1CCC(CC1)C(=O)Nc2c(cccc2OCc3cc(on3)c4ccc(s4)Cl)OCCCOC5C(C(C(C(O5)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C

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SMILES CANONICAL

CACTVS 3.385CC(C)N1CCC(CC1)C(=O)Nc2c(OCCCO[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)cccc2OCc4cc(on4)c5sc(Cl)cc5
OpenEye OEToolkits 1.7.6CC(C)N1CCC(CC1)C(=O)Nc2c(cccc2OCc3cc(on3)c4ccc(s4)Cl)OCCCO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C

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InChI

InChI 1.03InChI=1S/C40H50ClN3O14S/c1-22(2)44-15-13-27(14-16-44)39(49)42-35-29(9-7-10-30(35)53-20-28-19-31(58-43-28)33-11-12-34(41)59-33)50-17-8-18-51-40-38(56-26(6)48)37(55-25(5)47)36(54-24(4)46)32(57-40)21-52-23(3)45/h7,9-12,19,22,27,32,36-38,40H,8,13-18,20-21H2,1-6H3,(H,42,49)/t32-,36-,37+,38-,40-/m1/s1

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InChIKey

InChI 1.03GNVQZTIXGHEXLF-NIURAOKHSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(2-{[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methoxy}-6-{3-[(2,3,4,6-tetra-O-acetyl-beta-D-glucopyranosyl)oxy]propoxy}phenyl)-1-(propan-2-yl)piperidine-4-carboxamide
OpenEye OEToolkits 1.7.6[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-[3-[[5-(5-chloranylthiophen-2-yl)-1,2-oxazol-3-yl]methoxy]-2-[(1-propan-2-ylpiperidin-4-yl)carbonylamino]phenoxy]propoxy]oxan-2-yl]methyl ethanoate

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PDB-6eo9:
Crystal structure of thrombin in complex with a novel glucose-conjugated potent inhibitor

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