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- ChemComp-P8M: 2-{3-[3-(cyclopentylethynyl)-4-fluorophenyl]-5-(cyclopropylmethyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: P8M
NameName: 2-{3-[3-(cyclopentylethynyl)-4-fluorophenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-1H-pyrazol-1-yl}-1,3-thiazole-4-carboxylic acid

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Chemical information

Composition
Formula: C31H28F2N4O4S2 / Number of atoms: 71 / Formula weight: 622.705 / Formal charge: 0
Others

6q0d

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: P8M / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6Q0D
History
Create componentAug 6, 2019
Initial releaseSep 23, 2020
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 12.01C(c2c(Cc1cc(c(S(N)(=O)=O)cc1)F)c(nn2c3scc(n3)C(O)=O)c4ccc(c(c4)C#CC5CCCC5)F)C6CC6
CACTVS 3.385N[S](=O)(=O)c1ccc(Cc2c(CC3CC3)n(nc2c4ccc(F)c(c4)C#CC5CCCC5)c6scc(n6)C(O)=O)cc1F
OpenEye OEToolkits 2.0.7c1cc(c(cc1Cc2c(n(nc2c3ccc(c(c3)C#CC4CCCC4)F)c5nc(cs5)C(=O)O)CC6CC6)F)S(=O)(=O)N

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SMILES CANONICAL

CACTVS 3.385N[S](=O)(=O)c1ccc(Cc2c(CC3CC3)n(nc2c4ccc(F)c(c4)C#CC5CCCC5)c6scc(n6)C(O)=O)cc1F
OpenEye OEToolkits 2.0.7c1cc(c(cc1Cc2c(n(nc2c3ccc(c(c3)C#CC4CCCC4)F)c5nc(cs5)C(=O)O)CC6CC6)F)S(=O)(=O)N

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InChI

InChI 1.03InChI=1S/C31H28F2N4O4S2/c32-24-11-10-22(16-21(24)9-7-18-3-1-2-4-18)29-23(13-20-8-12-28(25(33)14-20)43(34,40)41)27(15-19-5-6-19)37(36-29)31-35-26(17-42-31)30(38)39/h8,10-12,14,16-19H,1-6,13,15H2,(H,38,39)(H2,34,40,41)

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InChIKey

InChI 1.03KTCLNOGFWLXRFB-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-{3-[3-(cyclopentylethynyl)-4-fluorophenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-1H-pyrazol-1-yl}-1,3-thiazole-4-carboxylic acid
OpenEye OEToolkits 2.0.72-[3-[3-(2-cyclopentylethynyl)-4-fluoranyl-phenyl]-5-(cyclopropylmethyl)-4-[(3-fluoranyl-4-sulfamoyl-phenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid

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PDB entries

Showing all 1 items

PDB-6q0d:
CRYSTAL STRUCTURE OF LDHA IN COMPLEX WITH COMPOUND NCGC00384414-01 AT 2.05 A RESOLUTION

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