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- ChemComp-T1J: 2-{[(1H-benzimidazol-2-yl)amino]methyl}phenol -

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Basic information

EntryDatabase: PDB chemical components / ID: T1J
NameName: 2-{[(1H-benzimidazol-2-yl)amino]methyl}phenol

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Chemical information

Composition
Formula: C14H13N3O / Number of atoms: 31 / Formula weight: 239.273 / Formal charge: 0
Others

5rec

Type: non-polymer / PDB classification: HETAIN / Three letter code: T1J / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5REC
History
Create componentMar 16, 2020
Initial releaseMar 25, 2020
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 12.01c3(NCc1c(O)cccc1)nc2ccccc2n3
CACTVS 3.385Oc1ccccc1CNc2[nH]c3ccccc3n2
OpenEye OEToolkits 2.0.7c1ccc(c(c1)CNc2[nH]c3ccccc3n2)O

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SMILES CANONICAL

CACTVS 3.385Oc1ccccc1CNc2[nH]c3ccccc3n2
OpenEye OEToolkits 2.0.7c1ccc(c(c1)CNc2[nH]c3ccccc3n2)O

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InChI

InChI 1.03InChI=1S/C14H13N3O/c18-13-8-4-1-5-10(13)9-15-14-16-11-6-2-3-7-12(11)17-14/h1-8,18H,9H2,(H2,15,16,17)

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InChIKey

InChI 1.03OCDMDLRMBVJKCG-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-{[(1H-benzimidazol-2-yl)amino]methyl}phenol
OpenEye OEToolkits 2.0.72-[(1~{H}-benzimidazol-2-ylamino)methyl]phenol

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PDB entries

Showing all 5 items

PDB-13se:
PanDDA analysis group deposition -- IDOL RING domain in complex with Z1587220559

PDB-5rec:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1587220559

PDB-5rvw:
PanDDA analysis group deposition -- Crystal Structure of DHTKD1 in complex with Z1587220559

PDB-7gse:
PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMOPL000383a

PDB-7h2i:
PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z1587220559

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