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- ChemComp-9LD: ethyl 4-({2-phenyl-5-[(thiophen-2-yl)sulfonyl]-4,5,6,7-tetrahydro... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9LD
NameName: ethyl 4-({2-phenyl-5-[(thiophen-2-yl)sulfonyl]-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine-3-carbonyl}amino)benzoate

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Chemical information

Composition
Formula: C26H24N4O5S2 / Number of atoms: 61 / Formula weight: 536.623 / Formal charge: 0
Others

5q0q

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9LD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5Q0Q
History
Create componentMay 19, 2017
Initial releaseJul 5, 2017
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

ACDLabs 12.01n3(c1ccccc1)c(C(Nc2ccc(C(OCC)=O)cc2)=O)c4c(n3)CCN(C4)S(=O)(=O)c5cccs5
CACTVS 3.385CCOC(=O)c1ccc(NC(=O)c2n(nc3CCN(Cc23)[S](=O)(=O)c4sccc4)c5ccccc5)cc1
OpenEye OEToolkits 2.0.6CCOC(=O)c1ccc(cc1)NC(=O)c2c3c(nn2c4ccccc4)CCN(C3)S(=O)(=O)c5cccs5

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SMILES CANONICAL

CACTVS 3.385CCOC(=O)c1ccc(NC(=O)c2n(nc3CCN(Cc23)[S](=O)(=O)c4sccc4)c5ccccc5)cc1
OpenEye OEToolkits 2.0.6CCOC(=O)c1ccc(cc1)NC(=O)c2c3c(nn2c4ccccc4)CCN(C3)S(=O)(=O)c5cccs5

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InChI

InChI 1.03InChI=1S/C26H24N4O5S2/c1-2-35-26(32)18-10-12-19(13-11-18)27-25(31)24-21-17-29(37(33,34)23-9-6-16-36-23)15-14-22(21)28-30(24)20-7-4-3-5-8-20/h3-13,16H,2,14-15,17H2,1H3,(H,27,31)

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InChIKey

InChI 1.03XNXCVMCHZZGPLW-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01ethyl 4-({2-phenyl-5-[(thiophen-2-yl)sulfonyl]-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine-3-carbonyl}amino)benzoate
OpenEye OEToolkits 2.0.6ethyl 4-[(2-phenyl-5-thiophen-2-ylsulfonyl-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-3-yl)carbonylamino]benzoate

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PDB entries

Showing all 1 items

PDB-5q0q:
Ligand binding to FARNESOID-X-RECEPTOR

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