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- ChemComp-WJ6: 1-[(2E)-4-{5-carbamoyl-2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbony... -

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Basic information

EntryDatabase: PDB chemical components / ID: WJ6
NameName: 1-[(2E)-4-{5-carbamoyl-2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-7-[3-(morpholin-4-yl)propoxy]-1H-benzimidazol-1-yl}but-2-en-1-yl]-2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-7- ...Name: 1-[(2E)-4-{5-carbamoyl-2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-7-[3-(morpholin-4-yl)propoxy]-1H-benzimidazol-1-yl}but-2-en-1-yl]-2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-7-methyl-1H-furo[3,2-e]benzimidazole-5-carboxamide

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Chemical information

Composition
Formula: C44H51N13O7 / Number of atoms: 115 / Formula weight: 873.959 / Formal charge: 0
Others

8gt6

Type: non-polymer / PDB classification: HETAIN / Three letter code: WJ6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8GT6
History
Create componentSep 13, 2022
Initial releaseDec 28, 2022
External linksUniChem / ChemSpider / 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 12.01Cc1cc(n(CC)n1)C(=O)Nc1nc2cc(C(N)=O)c3oc(C)cc3c2n1C\C=C\Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(cc(OCCCN3CCOCC3)c21)C(N)=O
CACTVS 3.385CCn1nc(C)cc1C(=O)Nc2nc3cc(cc(OCCCN4CCOCC4)c3n2CC=CCn5c(NC(=O)c6cc(C)nn6CC)nc7cc(C(N)=O)c8oc(C)cc8c57)C(N)=O
OpenEye OEToolkits 2.0.7CCn1c(cc(n1)C)C(=O)Nc2nc3cc(cc(c3n2CC=CCn4c5c6cc(oc6c(cc5nc4NC(=O)c7cc(nn7CC)C)C(=O)N)C)OCCCN8CCOCC8)C(=O)N

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SMILES CANONICAL

CACTVS 3.385CCn1nc(C)cc1C(=O)Nc2nc3cc(cc(OCCCN4CCOCC4)c3n2C/C=C/Cn5c(NC(=O)c6cc(C)nn6CC)nc7cc(C(N)=O)c8oc(C)cc8c57)C(N)=O
OpenEye OEToolkits 2.0.7CCn1c(cc(n1)C)C(=O)Nc2nc3cc(cc(c3n2C/C=C/Cn4c5c6cc(oc6c(cc5nc4NC(=O)c7cc(nn7CC)C)C(=O)N)C)OCCCN8CCOCC8)C(=O)N

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InChI

InChI 1.06InChI=1S/C44H51N13O7/c1-6-56-33(19-25(3)51-56)41(60)49-43-48-32-24-30(40(46)59)38-29(21-27(5)64-38)36(32)54(43)12-8-9-13-55-37-31(47-44(55)50-42(61)34-20-26(4)52-57(34)7-2)22-28(39(45)58)23-35(37)63-16-10-11-53-14-17-62-18-15-53/h8-9,19-24H,6-7,10-18H2,1-5H3,(H2,45,58)(H2,46,59)(H,47,50,61)(H,48,49,60)/b9-8+

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InChIKey

InChI 1.06FFHNIZGXZIQOQX-CMDGGOBGSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-[(2E)-4-{5-carbamoyl-2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-7-[3-(morpholin-4-yl)propoxy]-1H-benzimidazol-1-yl}but-2-en-1-yl]-2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-7-methyl-1H-furo[3,2-e]benzimidazole-5-carboxamide
OpenEye OEToolkits 2.0.71-[(~{E})-4-[5-aminocarbonyl-2-[(2-ethyl-5-methyl-pyrazol-3-yl)carbonylamino]-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methyl-pyrazol-3-yl)carbonylamino]-7-methyl-furo[3,2-e]benzimidazole-5-carboxamide

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human STING With agonist HB3089

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