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- ChemComp-HG4: 1,1'-(butane-1,4-diyl)bis{2-[(1-ethyl-3-methyl-1H-pyrazole-5-carb... -

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Basic information

EntryDatabase: PDB chemical components / ID: HG4
NameName: 1,1'-(butane-1,4-diyl)bis{2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-1H-benzimidazole-5-carboxamide}

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Chemical information

Composition
Formula: C34H38N12O4 / Number of atoms: 88 / Formula weight: 678.744 / Formal charge: 0
Others

6dxl

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HG4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6DXL
History
Create componentJun 29, 2018
Initial releaseNov 7, 2018
External linksUniChem / ChemSpider / BindingDB / ChEMBL / GtoPharmacology / PubChem / SureChEMBL / 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 12.01c6(cc(C(Nc2n(c1c(cc(cc1)C(N)=O)n2)CCCCn5c(NC(c3n(CC)nc(c3)C)=O)nc4c5ccc(c4)C(=O)N)=O)n(CC)n6)C
CACTVS 3.385CCn1nc(C)cc1C(=O)Nc2nc3cc(ccc3n2CCCCn4c(NC(=O)c5cc(C)nn5CC)nc6cc(ccc46)C(N)=O)C(N)=O
OpenEye OEToolkits 2.0.6CCn1c(cc(n1)C)C(=O)Nc2nc3cc(ccc3n2CCCCn4c5ccc(cc5nc4NC(=O)c6cc(nn6CC)C)C(=O)N)C(=O)N

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SMILES CANONICAL

CACTVS 3.385CCn1nc(C)cc1C(=O)Nc2nc3cc(ccc3n2CCCCn4c(NC(=O)c5cc(C)nn5CC)nc6cc(ccc46)C(N)=O)C(N)=O
OpenEye OEToolkits 2.0.6CCn1c(cc(n1)C)C(=O)Nc2nc3cc(ccc3n2CCCCn4c5ccc(cc5nc4NC(=O)c6cc(nn6CC)C)C(=O)N)C(=O)N

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InChI

InChI 1.03InChI=1S/C34H38N12O4/c1-5-45-27(15-19(3)41-45)31(49)39-33-37-23-17-21(29(35)47)9-11-25(23)43(33)13-7-8-14-44-26-12-10-22(30(36)48)18-24(26)38-34(44)40-32(50)28-16-20(4)42-46(28)6-2/h9-12,15-18H,5-8,13-14H2,1-4H3,(H2,35,47)(H2,36,48)(H,37,39,49)(H,38,40,50)

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InChIKey

InChI 1.03ICZSAXDKFXTSGL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011,1'-(butane-1,4-diyl)bis{2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-1H-benzimidazole-5-carboxamide}
OpenEye OEToolkits 2.0.61-[4-[5-aminocarbonyl-2-[(2-ethyl-5-methyl-pyrazol-3-yl)carbonylamino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methyl-pyrazol-3-yl)carbonylamino]benzimidazole-5-carboxamide

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PDB entries

Showing all 1 items

PDB-6dxl:
Linked amidobenzimidazole STING agonist

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