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- ChemComp-Q74: 2-(3-((4,5,7-trifluorobenzo[d]thiazol-2-yl)methyl)-1H-pyrrolo[2,3... -

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Basic information

EntryDatabase: PDB chemical components / ID: Q74
NameName: 2-(3-((4,5,7-trifluorobenzo[d]thiazol-2-yl)methyl)-1H-pyrrolo[2,3-b]pyridin-1-yl)acetic acid

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Chemical information

Composition
Formula: C17H10F3N3O2S / Number of atoms: 36 / Formula weight: 377.34 / Formal charge: 0
Others

3g5e

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: Q74 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3G5E
History
Create componentFeb 10, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / DrugBank / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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 10.04O=C(O)Cn2c1ncccc1c(c2)Cc3nc4c(F)c(F)cc(F)c4s3
CACTVS 3.341OC(=O)Cn1cc(Cc2sc3c(F)cc(F)c(F)c3n2)c4cccnc14
OpenEye OEToolkits 1.5.0c1cc2c(cn(c2nc1)CC(=O)O)Cc3nc4c(c(cc(c4s3)F)F)F

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SMILES CANONICAL

CACTVS 3.341OC(=O)Cn1cc(Cc2sc3c(F)cc(F)c(F)c3n2)c4cccnc14
OpenEye OEToolkits 1.5.0c1cc2c(cn(c2nc1)CC(=O)O)Cc3nc4c(c(cc(c4s3)F)F)F

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InChI

InChI 1.03InChI=1S/C17H10F3N3O2S/c18-10-5-11(19)16-15(14(10)20)22-12(26-16)4-8-6-23(7-13(24)25)17-9(8)2-1-3-21-17/h1-3,5-6H,4,7H2,(H,24,25)

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InChIKey

InChI 1.03IEVFQDJUDLCOQY-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04{3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-1-yl}acetic acid
OpenEye OEToolkits 1.5.02-[3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]pyrrolo[2,3-b]pyridin-1-yl]ethanoic acid

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PDB entries

Showing all 1 items

PDB-3g5e:
Human aldose reductase complexed with IDD 740 inhibitor

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