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- ChemComp-E3P: N~2~-[3-(1,1':4',1''-terphenyl-4-yl)propanoyl]-L-alpha-glutamine -

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Basic information

EntryDatabase: PDB chemical components / ID: E3P
NameName: N~2~-[3-(1,1':4',1''-terphenyl-4-yl)propanoyl]-L-alpha-glutamine

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Chemical information

Composition
Formula: C26H26N2O4 / Number of atoms: 58 / Formula weight: 430.496 / Formal charge: 0
Others

3tvc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: E3P / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3TVC
History
Create componentSep 30, 2011
External linksUniChem / ChemSpider / BindingDB / PubChem / 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 12.01O=C(O)CCC(C(=O)N)NC(=O)CCc1ccc(cc1)c3ccc(c2ccccc2)cc3
CACTVS 3.370NC(=O)[CH](CCC(O)=O)NC(=O)CCc1ccc(cc1)c2ccc(cc2)c3ccccc3
OpenEye OEToolkits 1.7.2c1ccc(cc1)c2ccc(cc2)c3ccc(cc3)CCC(=O)NC(CCC(=O)O)C(=O)N

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SMILES CANONICAL

CACTVS 3.370NC(=O)[C@H](CCC(O)=O)NC(=O)CCc1ccc(cc1)c2ccc(cc2)c3ccccc3
OpenEye OEToolkits 1.7.2c1ccc(cc1)c2ccc(cc2)c3ccc(cc3)CCC(=O)N[C@@H](CCC(=O)O)C(=O)N

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InChI

InChI 1.03InChI=1S/C26H26N2O4/c27-26(32)23(15-17-25(30)31)28-24(29)16-8-18-6-9-20(10-7-18)22-13-11-21(12-14-22)19-4-2-1-3-5-19/h1-7,9-14,23H,8,15-17H2,(H2,27,32)(H,28,29)(H,30,31)/t23-/m0/s1

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InChIKey

InChI 1.03KNOYHJOPRUTPSQ-QHCPKHFHSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N~2~-[3-(1,1':4',1''-terphenyl-4-yl)propanoyl]-L-alpha-glutamine
OpenEye OEToolkits 1.7.2(4S)-5-azanyl-5-oxidanylidene-4-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]pentanoic acid

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PDB entries

Showing all 1 items

PDB-3tvc:
Human MMP13 in complex with L-glutamate motif inhibitor

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