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- ChemComp-GS5: 5-CHLORO-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OXOETHYL]-2-... -

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Basic information

EntryDatabase: PDB chemical components / ID: GS5
NameName: 5-chloro-N-{(3S)-1-[(1S)-1-methyl-2-morpholin-4-yl-2-oxoethyl]-2-oxopyrrolidin-3-yl}-1-benzothiophene-2-sulfonamide

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Chemical information

Composition
Formula: C19H22ClN3O5S2 / Number of atoms: 52 / Formula weight: 471.978 / Formal charge: 0
Others

2j38

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GS5 / Model coordinates PDB-ID: 2J38
History
Create componentAug 18, 2006
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(N1CCOCC1)C(N4C(=O)C(NS(=O)(=O)c3sc2ccc(Cl)cc2c3)CC4)C
CACTVS 3.341C[CH](N1CC[CH](N[S](=O)(=O)c2sc3ccc(Cl)cc3c2)C1=O)C(=O)N4CCOCC4
OpenEye OEToolkits 1.5.0CC(C(=O)N1CCOCC1)N2CCC(C2=O)NS(=O)(=O)c3cc4cc(ccc4s3)Cl

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SMILES CANONICAL

CACTVS 3.341C[C@H](N1CC[C@H](N[S](=O)(=O)c2sc3ccc(Cl)cc3c2)C1=O)C(=O)N4CCOCC4
OpenEye OEToolkits 1.5.0C[C@@H](C(=O)N1CCOCC1)N2CC[C@@H](C2=O)NS(=O)(=O)c3cc4cc(ccc4s3)Cl

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InChI

InChI 1.03InChI=1S/C19H22ClN3O5S2/c1-12(18(24)22-6-8-28-9-7-22)23-5-4-15(19(23)25)21-30(26,27)17-11-13-10-14(20)2-3-16(13)29-17/h2-3,10-12,15,21H,4-9H2,1H3/t12-,15-/m0/s1

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InChIKey

InChI 1.03LTJNKFUIOOJXNJ-WFASDCNBSA-N

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SYSTEMATIC NAME

ACDLabs 10.045-chloro-N-{(3S)-1-[(1S)-1-methyl-2-morpholin-4-yl-2-oxoethyl]-2-oxopyrrolidin-3-yl}-1-benzothiophene-2-sulfonamide
OpenEye OEToolkits 1.5.05-chloro-N-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxo-propan-2-yl]-2-oxo-pyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide

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PDB entries

Showing all 1 items

PDB-2j38:
CRYSTAL STRUCTURE OF A HUMAN FACTOR XA INHIBITOR COMPLEX

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