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- ChemComp-O1J: (benzyloxy)acetic acid -

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Open data


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Basic information

EntryDatabase: PDB chemical components / ID: O1J
NameName: (benzyloxy)acetic acid

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Chemical information

Composition
Formula: C9H10O3 / Number of atoms: 22 / Formula weight: 166.174 / Formal charge: 0
Others

5qsk

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: O1J / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5QSK
History
Create componentJun 4, 2019
Initial releaseAug 21, 2019
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 12.01c1ccccc1COCC(=O)O
CACTVS 3.385OC(=O)COCc1ccccc1
OpenEye OEToolkits 2.0.6c1ccc(cc1)COCC(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)COCc1ccccc1
OpenEye OEToolkits 2.0.6c1ccc(cc1)COCC(=O)O

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InChI

InChI 1.03InChI=1S/C9H10O3/c10-9(11)7-12-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)

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InChIKey

InChI 1.03GRZHHTYDZVRPIC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(benzyloxy)acetic acid
OpenEye OEToolkits 2.0.62-phenylmethoxyethanoic acid

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PDB entries

Showing all 5 items

PDB-5qsk:
PanDDA analysis group deposition -- Crystal Structure of human Brachyury G177D variant in complex with Z2856434906

PDB-7bda:
Notum Fragment 900

PDB-7frr:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with Z2856434906

PDB-7ho8:
PanDDA analysis group deposition -- Crystal Structure of TRIM21 in complex with Z993967070

PDB-7hse:
PanDDA analysis group deposition -- Crystal Structure of FatA in complex with Z147646786

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