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- ChemComp-G51: (5R,7S)-N-(1,3-benzodioxol-5-ylmethyl)-5-(4-ethylphenyl)-7-(trifl... -

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Basic information

EntryDatabase: PDB chemical components / ID: G51
NameName: (5R,7S)-N-(1,3-benzodioxol-5-ylmethyl)-5-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

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Chemical information

Composition
Formula: C24H23F3N4O3 / Number of atoms: 57 / Formula weight: 472.46 / Formal charge: 0
Others

5duc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: G51 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5DUC
History
Create componentSep 20, 2015
Initial releaseJan 20, 2016
External linksUniChem / ChemSpider / ChEMBL / PubChem / 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 12.01O=C(c1c2n(nc1)C(CC(N2)c3ccc(cc3)CC)C(F)(F)F)NCc4cc5c(cc4)OCO5
CACTVS 3.385CCc1ccc(cc1)[CH]2C[CH](n3ncc(C(=O)NCc4ccc5OCOc5c4)c3N2)C(F)(F)F
OpenEye OEToolkits 1.9.2CCc1ccc(cc1)C2CC(n3c(c(cn3)C(=O)NCc4ccc5c(c4)OCO5)N2)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385CCc1ccc(cc1)[C@H]2C[C@H](n3ncc(C(=O)NCc4ccc5OCOc5c4)c3N2)C(F)(F)F
OpenEye OEToolkits 1.9.2CCc1ccc(cc1)[C@H]2C[C@H](n3c(c(cn3)C(=O)NCc4ccc5c(c4)OCO5)N2)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C24H23F3N4O3/c1-2-14-3-6-16(7-4-14)18-10-21(24(25,26)27)31-22(30-18)17(12-29-31)23(32)28-11-15-5-8-19-20(9-15)34-13-33-19/h3-9,12,18,21,30H,2,10-11,13H2,1H3,(H,28,32)/t18-,21+/m1/s1

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InChIKey

InChI 1.03AGTNDMNRULIWGD-NQIIRXRSSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(5R,7S)-N-(1,3-benzodioxol-5-ylmethyl)-5-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
OpenEye OEToolkits 1.9.2(5R,7S)-N-(1,3-benzodioxol-5-ylmethyl)-5-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

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PDB entries

Showing all 1 items

PDB-5duc:
Crystal structure of M. tuberculosis EchA6 bound to ligand GSK951A

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