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- ChemComp-LZF: 5-chloro-N-[(3S,4S)-1-(2-{[2-fluoro-4-(2-oxopyridin-1(2H)-yl)phen... -

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Basic information

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

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Chemical information

Composition
Formula: C23H22ClFN4O4S / Number of atoms: 56 / Formula weight: 504.962 / Formal charge: 0
Others

2vvc

Type: non-polymer / Three letter code: LZF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2VVC
History
Create componentJun 5, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 10.04O=C(NC3C(OC)CN(CC(=O)Nc2ccc(N1C=CC=CC1=O)cc2F)C3)c4sc(Cl)cc4
CACTVS 3.341CO[CH]1CN(C[CH]1NC(=O)c2sc(Cl)cc2)CC(=O)Nc3ccc(cc3F)N4C=CC=CC4=O
OpenEye OEToolkits 1.5.0COC1CN(CC1NC(=O)c2ccc(s2)Cl)CC(=O)Nc3ccc(cc3F)N4C=CC=CC4=O

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SMILES CANONICAL

CACTVS 3.341CO[C@H]1CN(C[C@@H]1NC(=O)c2sc(Cl)cc2)CC(=O)Nc3ccc(cc3F)N4C=CC=CC4=O
OpenEye OEToolkits 1.5.0CO[C@H]1C[N@](C[C@@H]1NC(=O)c2ccc(s2)Cl)CC(=O)Nc3ccc(cc3F)N4C=CC=CC4=O

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InChI

InChI 1.03InChI=1S/C23H22ClFN4O4S/c1-33-18-12-28(11-17(18)27-23(32)19-7-8-20(24)34-19)13-21(30)26-16-6-5-14(10-15(16)25)29-9-3-2-4-22(29)31/h2-10,17-18H,11-13H2,1H3,(H,26,30)(H,27,32)/t17-,18-/m0/s1

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InChIKey

InChI 1.03BOCLXHFYRGMFSC-ROUUACIJSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-2vvc:
Aminopyrrolidine Factor Xa inhibitor

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