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- ChemComp-033: N-({4'-[(1-BENZOFURAN-2-YLCARBONYL)AMINO]-1,1'-BIPHENYL-4-YL}SULF... -

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Basic information

EntryDatabase: PDB chemical components / ID: 033
NameName: N-({4'-[(1-benzofuran-2-ylcarbonyl)amino]-1,1'-biphenyl-4-yl}sulfonyl)-L-valine
Synonyms: WAY033

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Chemical information

Composition
Formula: C26H24N2O6S / Number of atoms: 59 / Formula weight: 492.544 / Formal charge: 0
Others

1ztq

VAL

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 33 / Model coordinates PDB-ID: 1ZTQ / Parent comp.: VAL
History
Create componentJun 10, 2005
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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(O)C(NS(=O)(=O)c1ccc(cc1)c2ccc(cc2)NC(=O)c4oc3ccccc3c4)C(C)C
CACTVS 3.341CC(C)[CH](N[S](=O)(=O)c1ccc(cc1)c2ccc(NC(=O)c3oc4ccccc4c3)cc2)C(O)=O
OpenEye OEToolkits 1.5.0CC(C)C(C(=O)O)NS(=O)(=O)c1ccc(cc1)c2ccc(cc2)NC(=O)c3cc4ccccc4o3

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SMILES CANONICAL

CACTVS 3.341CC(C)[C@H](N[S](=O)(=O)c1ccc(cc1)c2ccc(NC(=O)c3oc4ccccc4c3)cc2)C(O)=O
OpenEye OEToolkits 1.5.0CC(C)[C@@H](C(=O)O)NS(=O)(=O)c1ccc(cc1)c2ccc(cc2)NC(=O)c3cc4ccccc4o3

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InChI

InChI 1.03InChI=1S/C26H24N2O6S/c1-16(2)24(26(30)31)28-35(32,33)21-13-9-18(10-14-21)17-7-11-20(12-8-17)27-25(29)23-15-19-5-3-4-6-22(19)34-23/h3-16,24,28H,1-2H3,(H,27,29)(H,30,31)/t24-/m0/s1

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InChIKey

InChI 1.03HJFONKSERLWIGE-DEOSSOPVSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-({4'-[(1-benzofuran-2-ylcarbonyl)amino]biphenyl-4-yl}sulfonyl)-L-valine
OpenEye OEToolkits 1.5.0(2S)-2-[[4-[4-(1-benzofuran-2-ylcarbonylamino)phenyl]phenyl]sulfonylamino]-3-methyl-butanoic acid

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PDB entries

Showing all 1 items

PDB-1ztq:
Crystal structure of the catalytic domain of MMP-13 complexed with WAY-033

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