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- ChemComp-EXB: 3-(1H-benzimidazol-1-yl)propanoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: EXB
NameName: 3-(1H-benzimidazol-1-yl)propanoic acid

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Chemical information

Composition
Formula: C10H10N2O2 / Number of atoms: 24 / Formula weight: 190.199 / Formal charge: 0
Others

3exb

Type: NON-POLYMER / PDB classification: HETAIN / One letter code: X / Three letter code: EXB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3EXB
History
Create componentNov 12, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify backboneNov 3, 2023
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 10.04O=C(O)CCn1c2ccccc2nc1
CACTVS 3.341OC(=O)CCn1cnc2ccccc12
OpenEye OEToolkits 1.5.0c1ccc2c(c1)ncn2CCC(=O)O

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SMILES CANONICAL

CACTVS 3.341OC(=O)CCn1cnc2ccccc12
OpenEye OEToolkits 1.5.0c1ccc2c(c1)ncn2CCC(=O)O

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InChI

InChI 1.03InChI=1S/C10H10N2O2/c13-10(14)5-6-12-7-11-8-3-1-2-4-9(8)12/h1-4,7H,5-6H2,(H,13,14)

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InChIKey

InChI 1.03XKGRXBQGCQJOHQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-(1H-benzimidazol-1-yl)propanoic acid
OpenEye OEToolkits 1.5.03-(benzimidazol-1-yl)propanoic acid

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PDB entries

Showing all 1 items

PDB-5run:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000194295

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