JLB

(2~{R})-2-[6-ethyl-5-(1~{H}-indol-5-yl)thieno[2,3-d]pyrimidin-4-yl]oxypropanoic acid

Created:	2019-03-09
Last modified:	2019-08-07

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1 entries where JLB is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	43
Chiral Atom Count	1
Bond Count	46
Aromatic Bond Count	20

2D diagram of JLB

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Chemical Component Summary
Name	(2~{R})-2-[6-ethyl-5-(1~{H}-indol-5-yl)thieno[2,3-d]pyrimidin-4-yl]oxypropanoic acid
Systematic Name (OpenEye OEToolkits)	(2~{R})-2-[6-ethyl-5-(1~{H}-indol-5-yl)thieno[2,3-d]pyrimidin-4-yl]oxypropanoic acid
Formula	C₁₉ H₁₇ N₃ O₃ S
Molecular Weight	367.422
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CCc1sc2ncnc(O[CH](C)C(O)=O)c2c1c3ccc4[nH]ccc4c3
SMILES	OpenEye OEToolkits	2.0.7	CCc1c(c2c(ncnc2s1)OC(C)C(=O)O)c3ccc4c(c3)cc[nH]4
Canonical SMILES	CACTVS	3.385	CCc1sc2ncnc(O[C@H](C)C(O)=O)c2c1c3ccc4[nH]ccc4c3
Canonical SMILES	OpenEye OEToolkits	2.0.7	CCc1c(c2c(ncnc2s1)O[C@H](C)C(=O)O)c3ccc4c(c3)cc[nH]4
InChI	InChI	1.03	InChI=1S/C19H17N3O3S/c1-3-14-15(12-4-5-13-11(8-12)6-7-20-13)16-17(25-10(2)19(23)24)21-9-22-18(16)26-14/h4-10,20H,3H2,1-2H3,(H,23,24)/t10-/m1/s1
InChIKey	InChI	1.03	WBVIAMZVXIOLIK-SNVBAGLBSA-N

Related Resource References

Resource Name	Reference
PubChem	138756810

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.