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- ChemComp-P8V: 2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-3... -

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Basic information

EntryDatabase: PDB chemical components / ID: P8V
NameName: 2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-3-{3-[(5-methylthiophen-2-yl)ethynyl]phenyl}-1H-pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid

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Chemical information

Composition
Formula: C31H25FN4O4S3 / Number of atoms: 68 / Formula weight: 632.748 / Formal charge: 0
Others

6q13

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: P8V / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6Q13
History
Create componentAug 6, 2019
Initial releaseSep 23, 2020
External linksUniChem / ChemSpider / ChEMBL / PubChem / SureChEMBL / 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(c1ccc(C)s1)#Cc2cccc(c2)c3nn(c(c3Cc4cc(c(S(N)(=O)=O)cc4)F)CC5CC5)c6nc(cs6)C(O)=O
CACTVS 3.385Cc1sc(cc1)C#Cc2cccc(c2)c3nn(c4scc(n4)C(O)=O)c(CC5CC5)c3Cc6ccc(c(F)c6)[S](N)(=O)=O
OpenEye OEToolkits 2.0.7Cc1ccc(s1)C#Cc2cccc(c2)c3c(c(n(n3)c4nc(cs4)C(=O)O)CC5CC5)Cc6ccc(c(c6)F)S(=O)(=O)N

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SMILES CANONICAL

CACTVS 3.385Cc1sc(cc1)C#Cc2cccc(c2)c3nn(c4scc(n4)C(O)=O)c(CC5CC5)c3Cc6ccc(c(F)c6)[S](N)(=O)=O
OpenEye OEToolkits 2.0.7Cc1ccc(s1)C#Cc2cccc(c2)c3c(c(n(n3)c4nc(cs4)C(=O)O)CC5CC5)Cc6ccc(c(c6)F)S(=O)(=O)N

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InChI

InChI 1.03InChI=1S/C31H25FN4O4S3/c1-18-5-10-23(42-18)11-8-19-3-2-4-22(13-19)29-24(14-21-9-12-28(25(32)15-21)43(33,39)40)27(16-20-6-7-20)36(35-29)31-34-26(17-41-31)30(37)38/h2-5,9-10,12-13,15,17,20H,6-7,14,16H2,1H3,(H,37,38)(H2,33,39,40)

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InChIKey

InChI 1.03LZIKVHXLVMNROK-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-6q13:
CRYSTAL STRUCTURE OF LDHA IN COMPLEX WITH COMPOUND NCGC00420737-09 AT 2.00 A RESOLUTION

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