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- ChemComp-HLR: 1,2-benzoxazol-3-amine -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: HLR
NameName: 1,2-benzoxazol-3-amine

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Chemical information

Composition
Formula: C7H6N2O / Number of atoms: 16 / Formula weight: 134.135 / Formal charge: 0
Others

4cjt

Type: non-polymer / PDB classification: HETAIN / Three letter code: HLR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4CJT
History
Create componentDec 23, 2013
Initial releaseJan 8, 2014
Other modificationApr 15, 2014
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 12.01n2oc1ccccc1c2N
CACTVS 3.385Nc1noc2ccccc12
OpenEye OEToolkits 1.7.6c1ccc2c(c1)c(no2)N

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SMILES CANONICAL

CACTVS 3.385Nc1noc2ccccc12
OpenEye OEToolkits 1.7.6c1ccc2c(c1)c(no2)N

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InChI

InChI 1.03InChI=1S/C7H6N2O/c8-7-5-3-1-2-4-6(5)10-9-7/h1-4H,(H2,8,9)

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InChIKey

InChI 1.03NLMVYUBGWZWUGB-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011,2-benzoxazol-3-amine
OpenEye OEToolkits 1.7.61,2-benzoxazol-3-amine

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PDB entries

Showing all 4 items

PDB-4cjt:
Interrogating HIV integrase for compounds that bind- a SAMPL challenge

PDB-5rt8:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000161908

PDB-7h8r:
Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z218760918 (CHIKV_MacB-x1288)

PDB-7hqx:
PanDDA analysis group deposition -- Crystal Structure of FatA in complex with Z218760918

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