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Summary Geometry Related PDB entries

JLB

Summary

Name:	(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
Formal charge:	0
Formula weight:	367.422 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	(2~{R})-2-[6-ethyl-5-(1~{H}-indol-5-yl)thieno[2,3-d]pyrimidin-4-yl]oxypropanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
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
SMILES_CANONICAL	CACTVS	3.385	CCc1sc2ncnc(O[C@H](C)C(O)=O)c2c1c3ccc4[nH]ccc4c3
SMILES	CACTVS	3.385	CCc1sc2ncnc(O[CH](C)C(O)=O)c2c1c3ccc4[nH]ccc4c3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCc1c(c2c(ncnc2s1)O[C@H](C)C(=O)O)c3ccc4c(c3)cc[nH]4
SMILES	OpenEye OEToolkits	2.0.7	CCc1c(c2c(ncnc2s1)OC(C)C(=O)O)c3ccc4c(c3)cc[nH]4

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