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- ChemComp-6N2: N-(2-{[2-(morpholin-4-yl)ethyl]amino}-1H-benzimidazol-5-yl)guanidine -

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Basic information

EntryDatabase: PDB chemical components / ID: 6N2
NameName: N-(2-{[2-(morpholin-4-yl)ethyl]amino}-1H-benzimidazol-5-yl)guanidine

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Chemical information

Composition
Formula: C14H21N7O / Number of atoms: 43 / Formula weight: 303.363 / Formal charge: 0
Others

5jt7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6N2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5JT7
History
Create componentMay 10, 2016
Initial releaseMay 24, 2017
External linksUniChem / ChemSpider / ChEMBL / PubChem / 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 12.01N\C(=N)Nc3ccc2nc(NCCN1CCOCC1)nc2c3
CACTVS 3.385NC(=N)Nc1ccc2[nH]c(NCCN3CCOCC3)nc2c1
OpenEye OEToolkits 2.0.4c1cc2c(cc1NC(=N)N)nc([nH]2)NCCN3CCOCC3

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SMILES CANONICAL

CACTVS 3.385NC(=N)Nc1ccc2[nH]c(NCCN3CCOCC3)nc2c1
OpenEye OEToolkits 2.0.4[H]/N=C(/N)\Nc1ccc2c(c1)nc([nH]2)NCCN3CCOCC3

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InChI

InChI 1.03InChI=1S/C14H21N7O/c15-13(16)18-10-1-2-11-12(9-10)20-14(19-11)17-3-4-21-5-7-22-8-6-21/h1-2,9H,3-8H2,(H4,15,16,18)(H2,17,19,20)

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InChIKey

InChI 1.03GUEKBGQUTZFSQX-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(2-{[2-(morpholin-4-yl)ethyl]amino}-1H-benzimidazol-5-yl)guanidine
OpenEye OEToolkits 2.0.41-[2-(2-morpholin-4-ylethylamino)-1~{H}-benzimidazol-5-yl]guanidine

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PDB entries

Showing all 1 items

PDB-5jt7:
tRNA guanine Transglycosylase (TGT) in co-crystallized complex with 1-(2-((2-morpholinoethyl)amino)-1H-benzo[d]imidazol-6-yl)guanidine

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