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- ChemComp-HXL: 2-(4-(4-CARBAMIMIDOYLPHENOXY)PHENYL)-1H-BENZO[D]IMIDAZOLE-6-CARBO... -

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Basic information

EntryDatabase: PDB chemical components / ID: HXL
NameName: 2-(4-(4-carbamimidoylphenoxy)phenyl)-1H-benzo[D]imidazole-6-carboximidamide
Synonyms: 2-(4-{4-[AMINO(IMINO)METHYL]PHENOXY}PHENYL)-1H-BENZIMIDAZOLE-5-CARBOXIMIDAMIDE

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Chemical information

Composition
Formula: C21H18N6O / Number of atoms: 46 / Formula weight: 370.407 / Formal charge: 0
Others

2fjv

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HXL / Model coordinates PDB-ID: 2FJV
History
Create componentJan 11, 2006
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 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 10.04[N@H]=C(N)c4ccc(Oc3ccc(c2nc1cc(ccc1n2)C(=[N@H])N)cc3)cc4
CACTVS 3.341NC(=N)c1ccc(Oc2ccc(cc2)c3[nH]c4ccc(cc4n3)C(N)=N)cc1
OpenEye OEToolkits 1.5.0[H]N=C(c1ccc(cc1)Oc2ccc(cc2)c3[nH]c4ccc(cc4n3)C(=N[H])N)N

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SMILES CANONICAL

CACTVS 3.341NC(=N)c1ccc(Oc2ccc(cc2)c3[nH]c4ccc(cc4n3)C(N)=N)cc1
OpenEye OEToolkits 1.5.0[H]/N=C(/c1ccc(cc1)Oc2ccc(cc2)c3[nH]c4ccc(cc4n3)/C(=N/[H])/N)\N

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InChI

InChI 1.03InChI=1S/C21H18N6O/c22-19(23)12-1-6-15(7-2-12)28-16-8-3-13(4-9-16)21-26-17-10-5-14(20(24)25)11-18(17)27-21/h1-11H,(H3,22,23)(H3,24,25)(H,26,27)

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InChIKey

InChI 1.03CYEDCBBFAKUDNG-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-[4-(4-carbamimidoylphenoxy)phenyl]-1H-benzimidazole-5-carboximidamide
OpenEye OEToolkits 1.5.02-[4-(4-carbamimidoylphenoxy)phenyl]-1H-benzimidazole-5-carboximidamide

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PDB entries

Showing all 2 items

PDB-2fjv:
RT29 Bound to D(CTTAATTCGAATTAAG) in complex with MMLV RT Catalytic Fragment

PDB-2fjx:
RT29 bound to D(CTTGAATGCATTCAAG) in complex with MMLV RT catalytic fragment

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