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- ChemComp-SPC: N-HYDROXY 1N(4-METHOXYPHENYL)SULFONYL-4-(Z,E-N-METHOXYIMINO)PYRRO... -

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Basic information

EntryDatabase: PDB chemical components / ID: SPC
NameName: N-hydroxy 1N(4-methoxyphenyl)sulfonyl-4-(Z,E-N-methoxyimino)pyrrolidine-2R-carboxamide

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Chemical information

Composition
Formula: C13H19N3O6S / Number of atoms: 42 / Formula weight: 345.371 / Formal charge: 0
Others

1d7x

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SPC / Model coordinates PDB-ID: 1D7X
History
Create componentOct 26, 1999
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / 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

ACDLabs 10.04O=S(=O)(c1ccc(OC)cc1)N2C(C(=O)NO)CC(NOC)C2
CACTVS 3.341CON[CH]1C[CH](N(C1)[S](=O)(=O)c2ccc(OC)cc2)C(=O)NO
OpenEye OEToolkits 1.5.0COc1ccc(cc1)S(=O)(=O)N2CC(CC2C(=O)NO)NOC

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SMILES CANONICAL

CACTVS 3.341CON[C@H]1C[C@@H](N(C1)[S](=O)(=O)c2ccc(OC)cc2)C(=O)NO
OpenEye OEToolkits 1.5.0COc1ccc(cc1)S(=O)(=O)[N@@]2CC(C[C@@H]2C(=O)NO)NOC

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InChI

InChI 1.03InChI=1S/C13H19N3O6S/c1-21-10-3-5-11(6-4-10)23(19,20)16-8-9(15-22-2)7-12(16)13(17)14-18/h3-6,9,12,15,18H,7-8H2,1-2H3,(H,14,17)/t9-,12+/m0/s1

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InChIKey

InChI 1.03OJLWCTMBGWSVFC-JOYOIKCWSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(4S)-N-hydroxy-4-(methoxyamino)-1-[(4-methoxyphenyl)sulfonyl]-D-prolinamide
OpenEye OEToolkits 1.5.0(1R,2R)-N-hydroxy-4-(methoxyamino)-1-(4-methoxyphenyl)sulfonyl-pyrrolidine-2-carboxamide

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PDB entries

Showing all 1 items

PDB-1d7x:
CRYSTAL STRUCTURE OF MMP3 COMPLEXED WITH A MODIFIED PROLINE SCAFFOLD BASED INHIBITOR.

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