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- ChemComp-NYX: 2-chloranyl-~{N}-(1~{H}-indazol-5-ylmethyl)ethanamide -

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Basic information

EntryDatabase: PDB chemical components / ID: NYX
NameName: 2-chloranyl-~{N}-(1~{H}-indazol-5-ylmethyl)ethanamide

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Chemical information

Composition
Formula: C10H10ClN3O / Number of atoms: 25 / Formula weight: 223.659 / Formal charge: 0
Others

8ao3

Type: non-polymer / PDB classification: HETAIN / Three letter code: NYX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8AO3
History
Create componentAug 25, 2022
Initial releaseSep 28, 2022
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385ClCC(=O)NCc1ccc2[nH]ncc2c1
OpenEye OEToolkits 3.1.0.0c1cc2c(cc1CNC(=O)CCl)cn[nH]2

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SMILES CANONICAL

CACTVS 3.385ClCC(=O)NCc1ccc2[nH]ncc2c1
OpenEye OEToolkits 3.1.0.0c1cc2c(cc1CNC(=O)CCl)cn[nH]2

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InChI

InChI 1.06InChI=1S/C10H10ClN3O/c11-4-10(15)12-5-7-1-2-9-8(3-7)6-13-14-9/h1-3,6H,4-5H2,(H,12,15)(H,13,14)

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InChIKey

InChI 1.06ISIFBXASHNTXOY-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8ao3:
Specific covalent inhibitor of ERK2

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