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- ChemComp-XWG: (3AS,4R,5S,8AS,8BR)-4-[5-(5-CHLOROTHIOPHEN-2-YL)-1,2-OXAZOL-3-YL]... -

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Basic information

EntryDatabase: PDB chemical components / ID: XWG
NameName: (3as,4R,5S,8as,8br)-4-[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]-2-[3-[1-(2-hydroxyethyl)pyrrolidin-1-ium-1-yl]propyl]-4,6,7,8,8A,8B-hexahydro-3ah-pyrrolo[3,4-A]pyrrolizine-1,3-dione

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Chemical information

Composition
Formula: C25H32ClN4O4S / Number of atoms: 67 / Formula weight: 520.064 / Formal charge: 1
Others

2y5f

Type: non-polymer / PDB classification: HETAIN / Three letter code: XWG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2Y5F
History
Create componentJan 13, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / ChEMBL / Nikkaji / PubChem / 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

CACTVS 3.352OCC[N+]1(CCCC1)CCCN2C(=O)[CH]3[CH]4CCCN4[CH]([CH]3C2=O)c5cc(on5)c6sc(Cl)cc6
OpenEye OEToolkits 1.6.1c1cc(sc1c2cc(no2)C3C4C(C5N3CCC5)C(=O)N(C4=O)CCC[N+]6(CCCC6)CCO)Cl

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SMILES CANONICAL

CACTVS 3.352OCC[N+]1(CCCC1)CCCN2C(=O)[C@H]3[C@@H]4CCCN4[C@H]([C@H]3C2=O)c5cc(on5)c6sc(Cl)cc6
OpenEye OEToolkits 1.6.1c1cc(sc1c2cc(no2)[C@H]3[C@@H]4[C@H]([C@H]5[N@@]3CCC5)C(=O)N(C4=O)CCC[N+]6(CCCC6)CCO)Cl

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InChI

InChI 1.03InChI=1S/C25H32ClN4O4S/c26-20-7-6-19(35-20)18-15-16(27-34-18)23-22-21(17-5-3-8-28(17)23)24(32)29(25(22)33)9-4-12-30(13-14-31)10-1-2-11-30/h6-7,15,17,21-23,31H,1-5,8-14H2/q+1/t17-,21-,22-,23-/m0/s1

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InChIKey

InChI 1.03NGWQPUFWVMNLQW-ZMVGRULKSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.1(3aS,4R,5S,8aS,8bR)-4-[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]-2-[3-[1-(2-hydroxyethyl)pyrrolidin-1-ium-1-yl]propyl]-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione

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PDB entries

Showing all 1 items

PDB-2y5f:
FACTOR XA - CATION INHIBITOR COMPLEX

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