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- ChemComp-527: 5-(3-{[1-(BENZYLSULFONYL)PIPERIDIN-4-YL]AMINO}PHENYL)-4-BROMO-3-(... -

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Basic information

EntryDatabase: PDB chemical components / ID: 527
NameName: 5-(3-{[1-(benzylsulfonyl)piperidin-4-yl]amino}phenyl)-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid

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Chemical information

Composition
Formula: C25H25BrN2O7S2 / Number of atoms: 62 / Formula weight: 609.509 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: 527
History
Create componentJun 20, 2006
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / Nikkaji / 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=S(=O)(N3CCC(Nc1cccc(c1)c2sc(c(OCC(=O)O)c2Br)C(=O)O)CC3)Cc4ccccc4
CACTVS 3.341OC(=O)COc1c(Br)c(sc1C(O)=O)c2cccc(NC3CCN(CC3)[S](=O)(=O)Cc4ccccc4)c2
OpenEye OEToolkits 1.5.0c1ccc(cc1)CS(=O)(=O)N2CCC(CC2)Nc3cccc(c3)c4c(c(c(s4)C(=O)O)OCC(=O)O)Br

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SMILES CANONICAL

CACTVS 3.341OC(=O)COc1c(Br)c(sc1C(O)=O)c2cccc(NC3CCN(CC3)[S](=O)(=O)Cc4ccccc4)c2
OpenEye OEToolkits 1.5.0c1ccc(cc1)CS(=O)(=O)N2CCC(CC2)Nc3cccc(c3)c4c(c(c(s4)C(=O)O)OCC(=O)O)Br

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InChI

InChI 1.03InChI=1S/C25H25BrN2O7S2/c26-21-22(35-14-20(29)30)24(25(31)32)36-23(21)17-7-4-8-19(13-17)27-18-9-11-28(12-10-18)37(33,34)15-16-5-2-1-3-6-16/h1-8,13,18,27H,9-12,14-15H2,(H,29,30)(H,31,32)

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InChIKey

InChI 1.03FEPAAIQAIYOLJA-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.045-(3-{[1-(benzylsulfonyl)piperidin-4-yl]amino}phenyl)-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid
OpenEye OEToolkits 1.5.04-bromo-3-(carboxymethyloxy)-5-[3-[[1-(phenylmethylsulfonyl)piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid

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PDB entries

Showing all 2 items

PDB-2qbp:
Crystal structure of ptp1b-inhibitor complex

PDB-9c55:
Crystal structure of human PTPN2 in complex with active site inhibitor

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