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- ChemComp-57X: 7-propyl-3-[2-(pyridin-3-yl)-1,3-thiazol-5-yl]-1,7-dihydro-6H-pyr... -

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Basic information

EntryDatabase: PDB chemical components / ID: 57X
NameName: 7-propyl-3-[2-(pyridin-3-yl)-1,3-thiazol-5-yl]-1,7-dihydro-6H-pyrazolo[3,4-b]pyridin-6-one

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Chemical information

Composition
Formula: C17H15N5OS / Number of atoms: 39 / Formula weight: 337.399 / Formal charge: 0
Others

5d7d

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 57X / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5D7D
History
Create componentAug 14, 2015
Initial releaseNov 11, 2015
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 12.01C=1C(N(c2c(C=1)c(nn2)c4sc(c3cccnc3)nc4)CCC)=O
CACTVS 3.385CCCN1C(=O)C=Cc2c1[nH]nc2c3sc(nc3)c4cccnc4
OpenEye OEToolkits 1.9.2CCCN1c2c(c(n[nH]2)c3cnc(s3)c4cccnc4)C=CC1=O

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SMILES CANONICAL

CACTVS 3.385CCCN1C(=O)C=Cc2c1[nH]nc2c3sc(nc3)c4cccnc4
OpenEye OEToolkits 1.9.2CCCN1c2c(c(n[nH]2)c3cnc(s3)c4cccnc4)C=CC1=O

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InChI

InChI 1.03InChI=1S/C17H15N5OS/c1-2-8-22-14(23)6-5-12-15(20-21-16(12)22)13-10-19-17(24-13)11-4-3-7-18-9-11/h3-7,9-10H,2,8H2,1H3,(H,20,21)

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InChIKey

InChI 1.03VOOCDNWLHBWIJZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.017-propyl-3-[2-(pyridin-3-yl)-1,3-thiazol-5-yl]-1,7-dihydro-6H-pyrazolo[3,4-b]pyridin-6-one
OpenEye OEToolkits 1.9.27-propyl-3-(2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-pyrazolo[3,4-b]pyridin-6-one

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PDB entries

Showing all 1 items

PDB-5d7d:
Crystal structure of the ATP binding domain of S. aureus GyrB complexed with a ligand

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