1D8

3-{(2S)-2-(7-chloro-1,3-benzodioxol-5-yl)-4-hydroxy-5-oxo-3-[3-(trifluoromethyl)benzoyl]-2,5-dihydro-1H-pyrrol-1-yl}benzoic acid

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

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Chemical Details
Formal Charge	0
Atom Count	53
Chiral Atom Count	1
Bond Count	57
Aromatic Bond Count	18

2D diagram of 1D8

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Chemical Component Summary
Name	3-{(2S)-2-(7-chloro-1,3-benzodioxol-5-yl)-4-hydroxy-5-oxo-3-[3-(trifluoromethyl)benzoyl]-2,5-dihydro-1H-pyrrol-1-yl}benzoic acid
Systematic Name (OpenEye OEToolkits)	3-[(2S)-2-(7-chloranyl-1,3-benzodioxol-5-yl)-4-oxidanyl-5-oxidanylidene-3-[3-(trifluoromethyl)phenyl]carbonyl-2H-pyrrol-1-yl]benzoic acid
Formula	C₂₆ H₁₅ Cl F₃ N O₇
Molecular Weight	545.848
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)c1cccc(c1)C(=O)C5=C(O)C(=O)N(c2cc(C(=O)O)ccc2)C5c3cc4OCOc4c(Cl)c3
SMILES	CACTVS	3.370	OC(=O)c1cccc(c1)N2[CH](c3cc(Cl)c4OCOc4c3)C(=C(O)C2=O)C(=O)c5cccc(c5)C(F)(F)F
SMILES	OpenEye OEToolkits	1.7.6	c1cc(cc(c1)C(F)(F)F)C(=O)C2=C(C(=O)N(C2c3cc4c(c(c3)Cl)OCO4)c5cccc(c5)C(=O)O)O
Canonical SMILES	CACTVS	3.370	OC(=O)c1cccc(c1)N2[C@@H](c3cc(Cl)c4OCOc4c3)C(=C(O)C2=O)C(=O)c5cccc(c5)C(F)(F)F
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1cc(cc(c1)C(F)(F)F)C(=O)C2=C(C(=O)N([C@H]2c3cc4c(c(c3)Cl)OCO4)c5cccc(c5)C(=O)O)O
InChI	InChI	1.03	InChI=1S/C26H15ClF3NO7/c27-17-9-14(10-18-23(17)38-11-37-18)20-19(21(32)12-3-1-5-15(7-12)26(28,29)30)22(33)24(34)31(20)16-6-2-4-13(8-16)25(35)36/h1-10,20,33H,11H2,(H,35,36)/t20-/m0/s1
InChIKey	InChI	1.03	XYQJDZQSXLXEJQ-FQEVSTJZSA-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.