7KL

3-{4-[(1S,4S,6R)-6-[(3-chlorophenoxy)sulfonyl]-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenyl}prop-2-enoic acid

Created:	2016-11-04
Last modified:	2017-01-18

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1 entries where 7KL is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	57
Chiral Atom Count	3
Bond Count	61
Aromatic Bond Count	18

2D diagram of 7KL

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Chemical Component Summary
Name	3-{4-[(1S,4S,6R)-6-[(3-chlorophenoxy)sulfonyl]-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenyl}prop-2-enoic acid
Systematic Name (OpenEye OEToolkits)	3-[4-[(1~{S},4~{S},6~{R})-6-(3-chloranylphenoxy)sulfonyl-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenyl]prop-2-enoic acid
Formula	C₂₇ H₂₁ Cl O₇ S
Molecular Weight	524.969
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	[C@H](c1ccc(cc1)C3=C(c2ccc(O)cc2)C4CC(C3O4)S(=O)(=O)Oc5cccc(c5)Cl)=CC(=O)O
SMILES	CACTVS	3.385	OC(=O)C=Cc1ccc(cc1)C2=C([CH]3C[CH]([CH]2O3)[S](=O)(=O)Oc4cccc(Cl)c4)c5ccc(O)cc5
SMILES	OpenEye OEToolkits	2.0.6	c1cc(cc(c1)Cl)OS(=O)(=O)C2CC3C(=C(C2O3)c4ccc(cc4)C=CC(=O)O)c5ccc(cc5)O
Canonical SMILES	CACTVS	3.385	OC(=O)C=Cc1ccc(cc1)C2=C([C@@H]3C[C@H]([C@H]2O3)[S](=O)(=O)Oc4cccc(Cl)c4)c5ccc(O)cc5
Canonical SMILES	OpenEye OEToolkits	2.0.6	c1cc(cc(c1)Cl)OS(=O)(=O)[C@@H]2C[C@H]3C(=C([C@@H]2O3)c4ccc(cc4)C=CC(=O)O)c5ccc(cc5)O
InChI	InChI	1.03	InChI=1S/C27H21ClO7S/c28-19-2-1-3-21(14-19)35-36(32,33)23-15-22-25(17-9-11-20(29)12-10-17)26(27(23)34-22)18-7-4-16(5-8-18)6-13-24(30)31/h1-14,22-23,27,29H,15H2,(H,30,31)/t22-,23+,27+/m0/s1
InChIKey	InChI	1.03	ZXRUJVFKCWJEED-QHWMMSMNSA-N

Related Resource References

Resource Name	Reference
PubChem	137348633

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.