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- ChemComp-SN3: (R)-3-((2S,3R)-1-((2S,3AR,5S,6S,7AS)-2-(2-(1-CARBAMIMIDOYL-2,5-DI... -

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Basic information

EntryDatabase: PDB chemical components / ID: SN3
NameName: (R)-3-((2S,3R)-1-((2S,3ar,5S,6S,7as)-2-(2-(1-carbamimidoyl-2,5-dihydro-1H-pyrrol-3-yl)ethylcarbamoyl)-5,6-dihydroxyocta
Synonyms: CHLORODYSINOSIN

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Chemical information

Composition
Formula: C26H43ClN6O10S / Number of atoms: 87 / Formula weight: 667.172 / Formal charge: 0
Others

2gde

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SN3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2GDE
History
Create componentMar 29, 2006
Other modificationOct 11, 2010
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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 12.01O=S(=O)(O)OCC(OC)C(=O)NC(C(=O)N2C(C(=O)NCCC1=CCN(C(=[N@H])N)C1)CC3CC(O)C(O)CC23)C(Cl)C(C)C
CACTVS 3.370CO[CH](CO[S](O)(=O)=O)C(=O)N[CH]([CH](Cl)C(C)C)C(=O)N1[CH]2C[CH](O)[CH](O)C[CH]2C[CH]1C(=O)NCCC3=CCN(C3)C(N)=N
OpenEye OEToolkits 1.7.0CC(C)C(C(C(=O)N1C2CC(C(CC2CC1C(=O)NCCC3=CCN(C3)C(=N)N)O)O)NC(=O)C(COS(=O)(=O)O)OC)Cl

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SMILES CANONICAL

CACTVS 3.370CO[C@H](CO[S](O)(=O)=O)C(=O)N[C@H]([C@H](Cl)C(C)C)C(=O)N1[C@H]2C[C@H](O)[C@@H](O)C[C@H]2C[C@H]1C(=O)NCCC3=CCN(C3)C(N)=N
OpenEye OEToolkits 1.7.0[H]/N=C(\N)/N1CC=C(C1)CCNC(=O)[C@@H]2C[C@@H]3C[C@@H]([C@H](C[C@@H]3N2C(=O)[C@@H]([C@@H](C(C)C)Cl)NC(=O)[C@@H](COS(=O)(=O)O)OC)O)O

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InChI

InChI 1.03InChI=1S/C26H43ClN6O10S/c1-13(2)21(27)22(31-24(37)20(42-3)12-43-44(39,40)41)25(38)33-16-10-19(35)18(34)9-15(16)8-17(33)23(36)30-6-4-14-5-7-32(11-14)26(28)29/h5,13,15-22,34-35H,4,6-12H2,1-3H3,(H3,28,29)(H,30,36)(H,31,37)(H,39,40,41)/t15-,16+,17+,18+,19+,20-,21-,22-/m1/s1

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InChIKey

InChI 1.03BVKDJAALSHFQTE-WNZJUFNWSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R)-3-({(2S,3R)-1-[(2S,3aR,5S,6S,7aS)-2-{[2-(1-carbamimidoyl-2,5-dihydro-1H-pyrrol-3-yl)ethyl]carbamoyl}-5,6-dihydroxyoctahydro-1H-indol-1-yl]-3-chloro-4-methyl-1-oxopentan-2-yl}amino)-2-methoxy-3-oxopropyl hydrogen sulfate (non-preferred name)
OpenEye OEToolkits 1.7.0[(2R)-3-[[(2S,3R)-1-[(2S,3aR,5S,6S,7aS)-2-[2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethylcarbamoyl]-5,6-dihydroxy-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-chloro-4-methyl-1-oxo-pentan-2-yl]amino]-2-methoxy-3-oxo-propyl] hydrogen sulfate

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PDB entries

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PDB-2gde:
Thrombin in complex with inhibitor

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