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- ChemComp-TWL: ETHYL (5R)-4,5,6,7-TETRAHYDRO-1H-INDAZOLE-5-CARBOXYLATE -

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Basic information

EntryDatabase: PDB chemical components / ID: TWL
NameName: ethyl (5R)-4,5,6,7-tetrahydro-1H-indazole-5-carboxylate

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Chemical information

Composition
Formula: C10H14N2O2 / Number of atoms: 28 / Formula weight: 194.23 / Formal charge: 0
Others

5amf

Type: non-polymer / PDB classification: HETAIN / Three letter code: TWL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5AMF
History
Create componentMar 10, 2015
Initial releaseMar 18, 2015
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CCOC(=O)[CH]1CCc2[nH]ncc2C1
OpenEye OEToolkits 1.7.6CCOC(=O)C1CCc2c(cn[nH]2)C1

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SMILES CANONICAL

CACTVS 3.385CCOC(=O)[C@@H]1CCc2[nH]ncc2C1
OpenEye OEToolkits 1.7.6CCOC(=O)[C@@H]1CCc2c(cn[nH]2)C1

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InChI

InChI 1.03InChI=1S/C10H14N2O2/c1-2-14-10(13)7-3-4-9-8(5-7)6-11-12-9/h6-7H,2-5H2,1H3,(H,11,12)/t7-/m1/s1

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InChIKey

InChI 1.03OYSSLPZFSXHQEY-SSDOTTSWSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.6ethyl (5R)-4,5,6,7-tetrahydro-1H-indazole-5-carboxylate

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PDB entries

Showing all 1 items

PDB-5amf:
Crystal structure of the bromodomain of human surface epitope engineered BRD1A in complex with 3D Consortium fragment Ethyl 4,5,6,7- tetrahydro-1H-indazole-5-carboxylate (SGC - Diamond I04-1 fragment screening)

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