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- ChemComp-RIV: 5-chloro-N-({(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxa... -

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Basic information

EntryDatabase: PDB chemical components / ID: RIV
NameName: 5-chloro-N-({(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl}methyl)thiophene-2-carboxamide
Synonyms: Rivaroxaban
Commentmedication, anticoagulant*YM

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Chemical information

Composition
Formula: C19H18ClN3O5S / Number of atoms: 47 / Formula weight: 435.881 / Formal charge: 0
Others

2w26

Type: non-polymer / Three letter code: RIV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2W26
History
Create componentOct 24, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 12, 2012
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / DailyMed / DrugBank / GtoPharmacology / Nikkaji / PubChem / PubChem_TPharma / 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 10.04O=C(NCC3OC(=O)N(c2ccc(N1C(=O)COCC1)cc2)C3)c4sc(Cl)cc4
CACTVS 3.341Clc1sc(cc1)C(=O)NC[CH]2CN(C(=O)O2)c3ccc(cc3)N4CCOCC4=O
OpenEye OEToolkits 1.5.0c1cc(ccc1N2CCOCC2=O)N3CC(OC3=O)CNC(=O)c4ccc(s4)Cl

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SMILES CANONICAL

CACTVS 3.341Clc1sc(cc1)C(=O)NC[C@H]2CN(C(=O)O2)c3ccc(cc3)N4CCOCC4=O
OpenEye OEToolkits 1.5.0c1cc(ccc1N2CCOCC2=O)N3C[C@@H](OC3=O)CNC(=O)c4ccc(s4)Cl

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InChI

InChI 1.03InChI=1S/C19H18ClN3O5S/c20-16-6-5-15(29-16)18(25)21-9-14-10-23(19(26)28-14)13-3-1-12(2-4-13)22-7-8-27-11-17(22)24/h1-6,14H,7-11H2,(H,21,25)/t14-/m0/s1

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InChIKey

InChI 1.03KGFYHTZWPPHNLQ-AWEZNQCLSA-N

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SYSTEMATIC NAME

ACDLabs 10.045-chloro-N-({(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl}methyl)thiophene-2-carboxamide
OpenEye OEToolkits 1.5.05-chloro-N-[[(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide

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PDB entries

Showing all 2 items

PDB-2w26:
Factor Xa in complex with BAY59-7939

PDB-5vof:
DesGla-XaS195A Bound to Aptamer 11F7t and Rivaroxaban

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