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- ChemComp-H22: 5-chloro-N-[(3R)-1-(2-{[2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl]... -

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Basic information

EntryDatabase: PDB chemical components / ID: H22
NameName: 5-chloro-N-[(3R)-1-(2-{[2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl]amino}-2-oxoethyl)pyrrolidin-3-yl]thiophene-2-carboxamide

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Chemical information

Composition
Formula: C22H20ClFN4O3S / Number of atoms: 52 / Formula weight: 474.936 / Formal charge: 0
Others

2vvu

Type: non-polymer / Three letter code: H22 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2VVU
History
Create componentJun 11, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / DrugBank / 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(NC3CCN(CC(=O)Nc2ccc(N1C=CC=CC1=O)cc2F)C3)c4sc(Cl)cc4
CACTVS 3.341Fc1cc(ccc1NC(=O)CN2CC[CH](C2)NC(=O)c3sc(Cl)cc3)N4C=CC=CC4=O
OpenEye OEToolkits 1.5.0c1cc(c(cc1N2C=CC=CC2=O)F)NC(=O)CN3CCC(C3)NC(=O)c4ccc(s4)Cl

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SMILES CANONICAL

CACTVS 3.341Fc1cc(ccc1NC(=O)CN2CC[C@H](C2)NC(=O)c3sc(Cl)cc3)N4C=CC=CC4=O
OpenEye OEToolkits 1.5.0c1cc(c(cc1N2C=CC=CC2=O)F)NC(=O)C[N@@]3CC[C@H](C3)NC(=O)c4ccc(s4)Cl

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InChI

InChI 1.03InChI=1S/C22H20ClFN4O3S/c23-19-7-6-18(32-19)22(31)25-14-8-10-27(12-14)13-20(29)26-17-5-4-15(11-16(17)24)28-9-2-1-3-21(28)30/h1-7,9,11,14H,8,10,12-13H2,(H,25,31)(H,26,29)/t14-/m1/s1

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InChIKey

InChI 1.03IYGIXVNAMZPBDK-CQSZACIVSA-N

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SYSTEMATIC NAME

ACDLabs 10.045-chloro-N-[(3R)-1-(2-{[2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl]amino}-2-oxoethyl)pyrrolidin-3-yl]thiophene-2-carboxamide
OpenEye OEToolkits 1.5.05-chloro-N-[(1R,3R)-1-[2-[[2-fluoro-4-(2-oxopyridin-1-yl)phenyl]amino]-2-oxo-ethyl]pyrrolidin-3-yl]thiophene-2-carboxamide

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PDB entries

Showing all 1 items

PDB-2vvu:
Aminopyrrolidine Factor Xa inhibitor

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