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- ChemComp-WHH: 4-[2-({6-fluoro-2-[(3-methoxybenzyl)carbamoyl]-4-oxo-3,4-dihydroq... -

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Basic information

EntryDatabase: PDB chemical components / ID: WHH
NameName: 4-[2-({6-fluoro-2-[(3-methoxybenzyl)carbamoyl]-4-oxo-3,4-dihydroquinazolin-5-yl}oxy)ethyl]benzoic acid

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Chemical information

Composition
Formula: C26H22FN3O6 / Number of atoms: 58 / Formula weight: 491.468 / Formal charge: 0
Others

3w4h
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: WHH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3W4H
History
Create componentJan 22, 2013
Initial releaseMay 20, 2015
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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 12.01O=C(O)c1ccc(cc1)CCOc4c(F)ccc3N=C(C(=O)NCc2cccc(OC)c2)NC(=O)c34
CACTVS 3.370COc1cccc(CNC(=O)C2=Nc3ccc(F)c(OCCc4ccc(cc4)C(O)=O)c3C(=O)N2)c1
OpenEye OEToolkits 1.7.6COc1cccc(c1)CNC(=O)C2=Nc3ccc(c(c3C(=O)N2)OCCc4ccc(cc4)C(=O)O)F

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SMILES CANONICAL

CACTVS 3.370COc1cccc(CNC(=O)C2=Nc3ccc(F)c(OCCc4ccc(cc4)C(O)=O)c3C(=O)N2)c1
OpenEye OEToolkits 1.7.6COc1cccc(c1)CNC(=O)C2=Nc3ccc(c(c3C(=O)N2)OCCc4ccc(cc4)C(=O)O)F

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InChI

InChI 1.03InChI=1S/C26H22FN3O6/c1-35-18-4-2-3-16(13-18)14-28-25(32)23-29-20-10-9-19(27)22(21(20)24(31)30-23)36-12-11-15-5-7-17(8-6-15)26(33)34/h2-10,13H,11-12,14H2,1H3,(H,28,32)(H,33,34)(H,29,30,31)

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InChIKey

InChI 1.03YNHGVYGMFAREOF-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-[2-({6-fluoro-2-[(3-methoxybenzyl)carbamoyl]-4-oxo-3,4-dihydroquinazolin-5-yl}oxy)ethyl]benzoic acid
OpenEye OEToolkits 1.7.64-[2-[[6-fluoranyl-2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxidanylidene-3H-quinazolin-5-yl]oxy]ethyl]benzoic acid

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PDB entries

Showing all 1 items

PDB-3wv1:
Crystal structure of the catalytic domain of MMP-13 complexed with 4-(2-((6-fluoro-2-((3-methoxybenzyl)carbamoyl)-4-oxo-3,4-dihydroquinazolin-5-yl)oxy)ethyl)benzoic acid

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