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- ChemComp-N0G: 2-{(Z)-[(2-hydroxynaphthalen-1-yl)methylidene]amino}-N-[(1S)-1-ph... -

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Basic information

EntryDatabase: PDB chemical components / ID: N0G
NameName: 2-{(Z)-[(2-hydroxynaphthalen-1-yl)methylidene]amino}-N-[(1S)-1-phenylethyl]benzamide
Synonyms: Sirtinol

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Chemical information

Composition
Formula: C26H22N2O2 / Number of atoms: 52 / Formula weight: 394.465 / Formal charge: 0
Others

6oq4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: N0G / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6OQ4
History
Create componentApr 26, 2019
Modify value orderApr 29, 2019
Modify coordinatesSep 16, 2019
Initial releaseJun 24, 2020
Modify synonymsMar 1, 2021
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 12.01N(/c2c(C(=O)NC(c1ccccc1)C)cccc2)=C/c4c3c(cccc3)ccc4O
CACTVS 3.385C[CH](NC(=O)c1ccccc1N=Cc2c(O)ccc3ccccc23)c4ccccc4
OpenEye OEToolkits 2.0.7CC(c1ccccc1)NC(=O)c2ccccc2N=Cc3c4ccccc4ccc3O

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SMILES CANONICAL

CACTVS 3.385C[C@H](NC(=O)c1ccccc1N=Cc2c(O)ccc3ccccc23)c4ccccc4
OpenEye OEToolkits 2.0.7C[C@@H](c1ccccc1)NC(=O)c2ccccc2N=Cc3c4ccccc4ccc3O

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InChI

InChI 1.03InChI=1S/C26H22N2O2/c1-18(19-9-3-2-4-10-19)28-26(30)22-13-7-8-14-24(22)27-17-23-21-12-6-5-11-20(21)15-16-25(23)29/h2-18,29H,1H3,(H,28,30)/b27-17-/t18-/m0/s1

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InChIKey

InChI 1.03UXJFDYIHRJGPFS-PTXYPZRJSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-{(Z)-[(2-hydroxynaphthalen-1-yl)methylidene]amino}-N-[(1S)-1-phenylethyl]benzamide
OpenEye OEToolkits 2.0.72-[(2-oxidanylnaphthalen-1-yl)methylideneamino]-~{N}-[(1~{S})-1-phenylethyl]benzamide

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PDB entries

Showing all 1 items

PDB-6oq4:
Crystal Structure of the Ternary Complex of KRIT1 bound to both the Rap1 GTPase and HKi1

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