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- ChemComp-QSD: (2R)-2-{[2-(4-cyanophenyl)ethyl]amino}-N-[5-(1-methyl-1H-pyrazol-... -

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Basic information

EntryDatabase: PDB chemical components / ID: QSD
NameName: (2R)-2-{[2-(4-cyanophenyl)ethyl]amino}-N-[5-(1-methyl-1H-pyrazol-4-yl)pyridin-2-yl]-2-phenylacetamide

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Chemical information

Composition
Formula: C26H24N6O / Number of atoms: 57 / Formula weight: 436.508 / Formal charge: 0
Others

6v90

Type: non-polymer / PDB classification: HETAIN / Three letter code: QSD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6V90
History
Create componentDec 16, 2019
Initial releaseApr 1, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 12.01Cn1ncc(c1)c2cnc(cc2)NC(=O)C(c3ccccc3)NCCc4ccc(C#N)cc4
CACTVS 3.385Cn1cc(cn1)c2ccc(NC(=O)[CH](NCCc3ccc(cc3)C#N)c4ccccc4)nc2
OpenEye OEToolkits 2.0.7Cn1cc(cn1)c2ccc(nc2)NC(=O)C(c3ccccc3)NCCc4ccc(cc4)C#N

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SMILES CANONICAL

CACTVS 3.385Cn1cc(cn1)c2ccc(NC(=O)[C@H](NCCc3ccc(cc3)C#N)c4ccccc4)nc2
OpenEye OEToolkits 2.0.7Cn1cc(cn1)c2ccc(nc2)NC(=O)[C@@H](c3ccccc3)NCCc4ccc(cc4)C#N

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InChI

InChI 1.03InChI=1S/C26H24N6O/c1-32-18-23(17-30-32)22-11-12-24(29-16-22)31-26(33)25(21-5-3-2-4-6-21)28-14-13-19-7-9-20(15-27)10-8-19/h2-12,16-18,25,28H,13-14H2,1H3,(H,29,31,33)/t25-/m1/s1

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InChIKey

InChI 1.03ZJGMOHOOSGHFMJ-RUZDIDTESA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R)-2-{[2-(4-cyanophenyl)ethyl]amino}-N-[5-(1-methyl-1H-pyrazol-4-yl)pyridin-2-yl]-2-phenylacetamide
OpenEye OEToolkits 2.0.7(2~{R})-2-[2-(4-cyanophenyl)ethylamino]-~{N}-[5-(1-methylpyrazol-4-yl)pyridin-2-yl]-2-phenyl-ethanamide

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PDB entries

Showing all 1 items

PDB-6v90:
Crystal structure of the p300 acetyltransferase domain with AcCoA competitive inhibitor 12

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