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- ChemComp-ZQZ: N-[2-(3-methoxyphenoxy)phenyl]-N~2~-(naphthalene-1-carbonyl)-L-al... -

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Basic information

EntryDatabase: PDB chemical components / ID: ZQZ
NameName: N-[2-(3-methoxyphenoxy)phenyl]-N~2~-(naphthalene-1-carbonyl)-L-alpha-glutamine

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Chemical information

Composition
Formula: C29H26N2O6 / Number of atoms: 63 / Formula weight: 498.527 / Formal charge: 0
Others

8gla

Type: non-polymer / PDB classification: HETAIN / Three letter code: ZQZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8GLA
History
Create componentMar 22, 2023
Initial releaseJul 26, 2023
External linksUniChem / ChemSpider / 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(NC(=O)c1cccc2ccccc21)C(=O)Nc1ccccc1Oc1cc(OC)ccc1
CACTVS 3.385COc1cccc(Oc2ccccc2NC(=O)[CH](CCC(O)=O)NC(=O)c3cccc4ccccc34)c1
OpenEye OEToolkits 2.0.7COc1cccc(c1)Oc2ccccc2NC(=O)C(CCC(=O)O)NC(=O)c3cccc4c3cccc4

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SMILES CANONICAL

CACTVS 3.385COc1cccc(Oc2ccccc2NC(=O)[C@H](CCC(O)=O)NC(=O)c3cccc4ccccc34)c1
OpenEye OEToolkits 2.0.7COc1cccc(c1)Oc2ccccc2NC(=O)[C@H](CCC(=O)O)NC(=O)c3cccc4c3cccc4

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InChI

InChI 1.06InChI=1S/C29H26N2O6/c1-36-20-10-7-11-21(18-20)37-26-15-5-4-14-24(26)30-29(35)25(16-17-27(32)33)31-28(34)23-13-6-9-19-8-2-3-12-22(19)23/h2-15,18,25H,16-17H2,1H3,(H,30,35)(H,31,34)(H,32,33)/t25-/m0/s1

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InChIKey

InChI 1.06VIOMNVLHIQNNOJ-VWLOTQADSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[2-(3-methoxyphenoxy)phenyl]-N~2~-(naphthalene-1-carbonyl)-L-alpha-glutamine
OpenEye OEToolkits 2.0.7(4~{S})-5-[[2-(3-methoxyphenoxy)phenyl]amino]-4-(naphthalen-1-ylcarbonylamino)-5-oxidanylidene-pentanoic acid

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PDB entries

Showing all 1 items

PDB-8gla:
Co-crystal structure of caPCNA bound to the AOH1996 derivative, AOH1996-1LE

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