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- ChemComp-WWU: 1-[(2E)-4-{5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbony... -

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Basic information

EntryDatabase: PDB chemical components / ID: WWU
NameName: 1-[(2E)-4-{5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)-1H-benzimidazol-1-yl}but-2-en-1-yl]-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-7-methoxy- ...Name: 1-[(2E)-4-{5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)-1H-benzimidazol-1-yl}but-2-en-1-yl]-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-7-methoxy-1H-benzimidazole-5-carboxamide

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Chemical information

Composition
Formula: C38H42N10O9 / Number of atoms: 99 / Formula weight: 782.802 / Formal charge: 0
Others

8sth

Type: non-polymer / PDB classification: HETAIN / Three letter code: WWU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8STH
History
Create componentMay 21, 2023
Initial releaseJul 26, 2023
External linksUniChem / ChemSpider / 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 12.01CCc1nc(C)oc1C(=O)Nc1nc2cc(cc(OCCCO)c2n1C\C=C\Cn1c2c(OC)cc(cc2nc1NC(=O)c1oc(C)nc1CC)C(N)=O)C(N)=O
CACTVS 3.385CCc1nc(C)oc1C(=O)Nc2nc3cc(cc(OC)c3n2CC=CCn4c(NC(=O)c5oc(C)nc5CC)nc6cc(cc(OCCCO)c46)C(N)=O)C(N)=O
OpenEye OEToolkits 2.0.7CCc1c(oc(n1)C)C(=O)Nc2nc3cc(cc(c3n2CC=CCn4c5c(cc(cc5OCCCO)C(=O)N)nc4NC(=O)c6c(nc(o6)C)CC)OC)C(=O)N

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SMILES CANONICAL

CACTVS 3.385CCc1nc(C)oc1C(=O)Nc2nc3cc(cc(OC)c3n2C/C=C/Cn4c(NC(=O)c5oc(C)nc5CC)nc6cc(cc(OCCCO)c46)C(N)=O)C(N)=O
OpenEye OEToolkits 2.0.7CCc1c(oc(n1)C)C(=O)Nc2nc3cc(cc(c3n2C/C=C/Cn4c5c(cc(cc5OCCCO)C(=O)N)nc4NC(=O)c6c(nc(o6)C)CC)OC)C(=O)N

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InChI

InChI 1.06InChI=1S/C38H42N10O9/c1-6-23-31(56-19(3)41-23)35(52)45-37-43-25-15-21(33(39)50)17-27(54-5)29(25)47(37)11-8-9-12-48-30-26(16-22(34(40)51)18-28(30)55-14-10-13-49)44-38(48)46-36(53)32-24(7-2)42-20(4)57-32/h8-9,15-18,49H,6-7,10-14H2,1-5H3,(H2,39,50)(H2,40,51)(H,43,45,52)(H,44,46,53)/b9-8+

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InChIKey

InChI 1.06KOGNEAQPTHRJQM-CMDGGOBGSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-[(2E)-4-{5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)-1H-benzimidazol-1-yl}but-2-en-1-yl]-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-7-methoxy-1H-benzimidazole-5-carboxamide
OpenEye OEToolkits 2.0.7~{N}-[5-aminocarbonyl-1-[(~{E})-4-[5-aminocarbonyl-2-[(4-ethyl-2-methyl-1,3-oxazol-5-yl)carbonylamino]-7-(3-oxidanylpropoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxy-benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide

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PDB entries

Showing all 1 items

PDB-8sth:
human STING with diABZI agonist 15

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