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- ChemComp-3KE: 4-{[({3-[2-(4-methoxybenzyl)-2H-tetrazol-5-yl]phenyl}carbonyl)ami... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3KE
NameName: 4-{[({3-[2-(4-methoxybenzyl)-2H-tetrazol-5-yl]phenyl}carbonyl)amino]methyl}benzoic acid
Synonyms: 4-((3-(2-(4-methoxybenzyl)-2H-tetrazol-5-yl)benzamido)methyl)benzoic acid

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Chemical information

Composition
Formula: C24H21N5O4 / Number of atoms: 54 / Formula weight: 443.455 / Formal charge: 0
Others

3kec

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3KE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3KEC
History
Create componentOct 29, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / 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 11.02O=C(O)c1ccc(cc1)CNC(=O)c4cccc(c2nn(nn2)Cc3ccc(OC)cc3)c4
CACTVS 3.352COc1ccc(Cn2nnc(n2)c3cccc(c3)C(=O)NCc4ccc(cc4)C(O)=O)cc1
OpenEye OEToolkits 1.7.0COc1ccc(cc1)Cn2nc(nn2)c3cccc(c3)C(=O)NCc4ccc(cc4)C(=O)O

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SMILES CANONICAL

CACTVS 3.352COc1ccc(Cn2nnc(n2)c3cccc(c3)C(=O)NCc4ccc(cc4)C(O)=O)cc1
OpenEye OEToolkits 1.7.0COc1ccc(cc1)Cn2nc(nn2)c3cccc(c3)C(=O)NCc4ccc(cc4)C(=O)O

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InChI

InChI 1.03InChI=1S/C24H21N5O4/c1-33-21-11-7-17(8-12-21)15-29-27-22(26-28-29)19-3-2-4-20(13-19)23(30)25-14-16-5-9-18(10-6-16)24(31)32/h2-13H,14-15H2,1H3,(H,25,30)(H,31,32)

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InChIKey

InChI 1.03VUTBCSIBPMXNCZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 11.024-{[({3-[2-(4-methoxybenzyl)-2H-tetrazol-5-yl]phenyl}carbonyl)amino]methyl}benzoic acid
OpenEye OEToolkits 1.6.14-[[[3-[2-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrazol-5-yl]phenyl]carbonylamino]methyl]benzoic acid

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PDB entries

Showing all 1 items

PDB-3kec:
Crystal Structure of Human MMP-13 complexed with a phenyl-2H-tetrazole compound

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