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- ChemComp-V67: 4,5-difluoro-2-{[6-(1H-imidazol-1-yl)pyridazine-3-carbonyl]amino}... -

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Basic information

EntryDatabase: PDB chemical components / ID: V67
NameName: 4,5-difluoro-2-{[6-(1H-imidazol-1-yl)pyridazine-3-carbonyl]amino}benzoic acid

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Chemical information

Composition
Formula: C15H9F2N5O3 / Number of atoms: 34 / Formula weight: 345.26 / Formal charge: 0
Others

6xnp

Type: non-polymer / PDB classification: HETAIN / Three letter code: V67 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6XNP
History
Create componentJul 6, 2020
Initial releaseAug 26, 2020
External linksUniChem / ChemSpider / ChEMBL / 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 12.01n1(cncc1)c2nnc(cc2)C(Nc3c(cc(c(c3)F)F)C(O)=O)=O
CACTVS 3.385OC(=O)c1cc(F)c(F)cc1NC(=O)c2ccc(nn2)n3ccnc3
OpenEye OEToolkits 2.0.7c1cc(nnc1C(=O)Nc2cc(c(cc2C(=O)O)F)F)n3ccnc3

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1cc(F)c(F)cc1NC(=O)c2ccc(nn2)n3ccnc3
OpenEye OEToolkits 2.0.7c1cc(nnc1C(=O)Nc2cc(c(cc2C(=O)O)F)F)n3ccnc3

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InChI

InChI 1.03InChI=1S/C15H9F2N5O3/c16-9-5-8(15(24)25)12(6-10(9)17)19-14(23)11-1-2-13(21-20-11)22-4-3-18-7-22/h1-7H,(H,19,23)(H,24,25)

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InChIKey

InChI 1.03WEBVQIJGIZVRGA-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014,5-difluoro-2-{[6-(1H-imidazol-1-yl)pyridazine-3-carbonyl]amino}benzoic acid
OpenEye OEToolkits 2.0.74,5-bis(fluoranyl)-2-[(6-imidazol-1-ylpyridazin-3-yl)carbonylamino]benzoic acid

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PDB entries

Showing all 3 items

PDB-6xnn:
Crystal Structure of Mouse STING CTD complex with SR-717.

PDB-6xnp:
Crystal Structure of Human STING CTD complex with SR-717

PDB-9ct3:
HsSTING with SR-717 and C53

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