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- ChemComp-ZQW: N~2~-(naphthalene-1-carbonyl)-N-(2-phenoxyphenyl)-L-alpha-glutamine -

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Basic information

EntryDatabase: PDB chemical components / ID: ZQW
NameName: N~2~-(naphthalene-1-carbonyl)-N-(2-phenoxyphenyl)-L-alpha-glutamine

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Chemical information

Composition
Formula: C28H24N2O5 / Number of atoms: 59 / Formula weight: 468.501 / Formal charge: 0
Others

8gl9

Type: non-polymer / PDB classification: HETAIN / Three letter code: ZQW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8GL9
History
Create componentMar 22, 2023
Modify coordinatesApr 21, 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)Nc1ccccc1Oc1ccccc1
CACTVS 3.385OC(=O)CC[CH](NC(=O)c1cccc2ccccc12)C(=O)Nc3ccccc3Oc4ccccc4
OpenEye OEToolkits 2.0.7c1ccc(cc1)Oc2ccccc2NC(=O)C(CCC(=O)O)NC(=O)c3cccc4c3cccc4

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SMILES CANONICAL

CACTVS 3.385OC(=O)CC[C@H](NC(=O)c1cccc2ccccc12)C(=O)Nc3ccccc3Oc4ccccc4
OpenEye OEToolkits 2.0.7c1ccc(cc1)Oc2ccccc2NC(=O)[C@H](CCC(=O)O)NC(=O)c3cccc4c3cccc4

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InChI

InChI 1.06InChI=1S/C28H24N2O5/c31-26(32)18-17-24(30-27(33)22-14-8-10-19-9-4-5-13-21(19)22)28(34)29-23-15-6-7-16-25(23)35-20-11-2-1-3-12-20/h1-16,24H,17-18H2,(H,29,34)(H,30,33)(H,31,32)/t24-/m0/s1

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InChIKey

InChI 1.06IIQXEGLQYMXTEV-DEOSSOPVSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-8gl9:
Co-crystal structure of caPCNA bound to AOH1160 derivative 1LE

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