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- ChemComp-111: (1N)-4-N-BUTOXYPHENYLSULFONYL-(2R)-N-HYDROXYCARBOXAMIDO-(4S)-METH... -

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Basic information

EntryDatabase: PDB chemical components / ID: 111
NameName: (1N)-4-N-butoxyphenylsulfonyl-(2R)-N-hydroxycarboxamido-(4S)-methanesulfonylamino-pyrrolidine

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Chemical information

Composition
Formula: C16H25N3O7S2 / Number of atoms: 53 / Formula weight: 435.516 / Formal charge: 0
Others

1g49

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 111 / Model coordinates PDB-ID: 1G49
History
Create componentNov 7, 2000
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / DrugBank / Nikkaji / PubChem / PubChem_TPharma / 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(OCCCC)cc1)N2C(C(=O)NO)CC(NS(=O)(=O)C)C2
CACTVS 3.341CCCCOc1ccc(cc1)[S](=O)(=O)N2C[CH](C[CH]2C(=O)NO)N[S](C)(=O)=O
OpenEye OEToolkits 1.5.0CCCCOc1ccc(cc1)S(=O)(=O)N2CC(CC2C(=O)NO)NS(=O)(=O)C

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SMILES CANONICAL

CACTVS 3.341CCCCOc1ccc(cc1)[S](=O)(=O)N2C[C@H](C[C@@H]2C(=O)NO)N[S](C)(=O)=O
OpenEye OEToolkits 1.5.0CCCCOc1ccc(cc1)S(=O)(=O)[N@@]2C[C@H](C[C@@H]2C(=O)NO)NS(=O)(=O)C

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InChI

InChI 1.03InChI=1S/C16H25N3O7S2/c1-3-4-9-26-13-5-7-14(8-6-13)28(24,25)19-11-12(18-27(2,22)23)10-15(19)16(20)17-21/h5-8,12,15,18,21H,3-4,9-11H2,1-2H3,(H,17,20)/t12-,15+/m0/s1

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InChIKey

InChI 1.03ULDXUWXTVRRUND-SWLSCSKDSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(4S)-1-[(4-butoxyphenyl)sulfonyl]-N-hydroxy-4-[(methylsulfonyl)amino]-D-prolinamide
OpenEye OEToolkits 1.5.0(1R,2R,4S)-1-(4-butoxyphenyl)sulfonyl-N-hydroxy-4-(methylsulfonylamino)pyrrolidine-2-carboxamide

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PDB entries

Showing all 1 items

PDB-1g49:
A CARBOXYLIC ACID BASED INHIBITOR IN COMPLEX WITH MMP3

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