1DL

5-[(2R)-3-benzoyl-2-(4-bromothiophen-2-yl)-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]-2-methylbenzoic acid

Created:	2012-12-11
Last modified:	2014-03-19

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1 entries where 1DL is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	47
Chiral Atom Count	1
Bond Count	50
Aromatic Bond Count	17

2D diagram of 1DL

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Chemical Component Summary
Name	5-[(2R)-3-benzoyl-2-(4-bromothiophen-2-yl)-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]-2-methylbenzoic acid
Systematic Name (OpenEye OEToolkits)	5-[(2R)-2-(4-bromanylthiophen-2-yl)-4-oxidanyl-5-oxidanylidene-3-(phenylcarbonyl)-2H-pyrrol-1-yl]-2-methyl-benzoic acid
Formula	C₂₃ H₁₆ Br N O₅ S
Molecular Weight	498.346
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Brc1cc(sc1)C3N(C(=O)C(O)=C3C(=O)c2ccccc2)c4cc(C(=O)O)c(cc4)C
SMILES	CACTVS	3.370	Cc1ccc(cc1C(O)=O)N2[CH](c3scc(Br)c3)C(=C(O)C2=O)C(=O)c4ccccc4
SMILES	OpenEye OEToolkits	1.7.6	Cc1ccc(cc1C(=O)O)N2C(C(=C(C2=O)O)C(=O)c3ccccc3)c4cc(cs4)Br
Canonical SMILES	CACTVS	3.370	Cc1ccc(cc1C(O)=O)N2[C@@H](c3scc(Br)c3)C(=C(O)C2=O)C(=O)c4ccccc4
Canonical SMILES	OpenEye OEToolkits	1.7.6	Cc1ccc(cc1C(=O)O)N2[C@H](C(=C(C2=O)O)C(=O)c3ccccc3)c4cc(cs4)Br
InChI	InChI	1.03	InChI=1S/C23H16BrNO5S/c1-12-7-8-15(10-16(12)23(29)30)25-19(17-9-14(24)11-31-17)18(21(27)22(25)28)20(26)13-5-3-2-4-6-13/h2-11,19,27H,1H3,(H,29,30)/t19-/m0/s1
InChIKey	InChI	1.03	YQDONULRFRLRSB-IBGZPJMESA-N

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.