11Y

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

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

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1 entries where 11Y is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	44
Chiral Atom Count	1
Bond Count	47
Aromatic Bond Count	17

2D diagram of 11Y

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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-chlorobenzoic acid
Systematic Name (OpenEye OEToolkits)	5-[(2R)-2-(4-bromanylthiophen-2-yl)-4-oxidanyl-5-oxidanylidene-3-(phenylcarbonyl)-2H-pyrrol-1-yl]-2-chloranyl-benzoic acid
Formula	C₂₂ H₁₃ Br Cl N O₅ S
Molecular Weight	518.764
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(Cl)cc4
SMILES	CACTVS	3.370	OC(=O)c1cc(ccc1Cl)N2[CH](c3scc(Br)c3)C(=C(O)C2=O)C(=O)c4ccccc4
SMILES	OpenEye OEToolkits	1.7.6	c1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3cc(cs3)Br)c4ccc(c(c4)C(=O)O)Cl)O
Canonical SMILES	CACTVS	3.370	OC(=O)c1cc(ccc1Cl)N2[C@@H](c3scc(Br)c3)C(=C(O)C2=O)C(=O)c4ccccc4
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1ccc(cc1)C(=O)C2=C(C(=O)N([C@H]2c3cc(cs3)Br)c4ccc(c(c4)C(=O)O)Cl)O
InChI	InChI	1.03	InChI=1S/C22H13BrClNO5S/c23-12-8-16(31-10-12)18-17(19(26)11-4-2-1-3-5-11)20(27)21(28)25(18)13-6-7-15(24)14(9-13)22(29)30/h1-10,18,27H,(H,29,30)/t18-/m0/s1
InChIKey	InChI	1.03	CERSDUPIILKAJP-SFHVURJKSA-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.