1DK

{4-[(5R)-3-hydroxy-2-oxo-4-(thiophen-2-ylcarbonyl)-5-(2,4,5-trimethylphenyl)-2,5-dihydro-1H-pyrrol-1-yl]phenyl}acetic acid

Created:	2012-12-11
Last modified:	2014-02-26

Find Related PDB Entry
1 entries where 1DK is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	56
Chiral Atom Count	1
Bond Count	59
Aromatic Bond Count	17

2D diagram of 1DK

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	{4-[(5R)-3-hydroxy-2-oxo-4-(thiophen-2-ylcarbonyl)-5-(2,4,5-trimethylphenyl)-2,5-dihydro-1H-pyrrol-1-yl]phenyl}acetic acid
Systematic Name (OpenEye OEToolkits)	2-[4-[4-oxidanyl-5-oxidanylidene-3-thiophen-2-ylcarbonyl-2-(2,4,5-trimethylphenyl)-2H-pyrrol-1-yl]phenyl]ethanoic acid
Formula	C₂₆ H₂₃ N O₅ S
Molecular Weight	461.53
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(C2=C(O)C(=O)N(c1ccc(cc1)CC(=O)O)C2c3cc(c(cc3C)C)C)c4sccc4
SMILES	CACTVS	3.370	Cc1cc(C)c(cc1C)[CH]2N(C(=O)C(=C2C(=O)c3sccc3)O)c4ccc(CC(O)=O)cc4
SMILES	OpenEye OEToolkits	1.7.6	Cc1cc(c(cc1C)C2C(=C(C(=O)N2c3ccc(cc3)CC(=O)O)O)C(=O)c4cccs4)C
Canonical SMILES	CACTVS	3.370	Cc1cc(C)c(cc1C)[C@H]2N(C(=O)C(=C2C(=O)c3sccc3)O)c4ccc(CC(O)=O)cc4
Canonical SMILES	OpenEye OEToolkits	1.7.6	Cc1cc(c(cc1C)C2C(=C(C(=O)N2c3ccc(cc3)CC(=O)O)O)C(=O)c4cccs4)C
InChI	InChI	1.03	InChI=1S/C26H23NO5S/c1-14-11-16(3)19(12-15(14)2)23-22(24(30)20-5-4-10-33-20)25(31)26(32)27(23)18-8-6-17(7-9-18)13-21(28)29/h4-12,23,31H,13H2,1-3H3,(H,28,29)/t23-/m1/s1
InChIKey	InChI	1.03	BCVUJQWONQBDJX-HSZRJFAPSA-N

Related Resource References

Resource Name	Reference
PubChem	25734467

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.