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Summary Geometry Related PDB entries

A1AAB

Summary

Name:	N-{7-[(1S)-1-methoxyethyl]-2-methyl[1,3]thiazolo[5,4-b]pyridin-6-yl}-N'-[6-(2H-1,2,3-triazol-2-yl)-5-(trifluoromethyl)pyridin-3-yl]urea
Formula:	C19 H17 F3 N8 O2 S
Formal charge:	0
Formula weight:	478.451 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-{7-[(1S)-1-methoxyethyl]-2-methyl[1,3]thiazolo[5,4-b]pyridin-6-yl}-N'-[6-(2H-1,2,3-triazol-2-yl)-5-(trifluoromethyl)pyridin-3-yl]urea
OpenEye OEToolkits	2.0.7	1-[7-[(1~{S})-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(1,2,3-triazol-2-yl)-5-(trifluoromethyl)pyridin-3-yl]urea

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)c1cc(cnc1n1nccn1)NC(=O)Nc1cnc2sc(C)nc2c1C(C)OC
InChI	InChI	1.06	InChI=1S/C19H17F3N8O2S/c1-9(32-3)14-13(8-24-17-15(14)27-10(2)33-17)29-18(31)28-11-6-12(19(20,21)22)16(23-7-11)30-25-4-5-26-30/h4-9H,1-3H3,(H2,28,29,31)
InChIKey	InChI	1.06	UVUPDKHEDALPJC-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CO[C@@H](C)c1c(NC(=O)Nc2cnc(n3nccn3)c(c2)C(F)(F)F)cnc4sc(C)nc14
SMILES	CACTVS	3.385	CO[CH](C)c1c(NC(=O)Nc2cnc(n3nccn3)c(c2)C(F)(F)F)cnc4sc(C)nc14
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1nc2c(c(cnc2s1)NC(=O)Nc3cc(c(nc3)n4nccn4)C(F)(F)F)[C@H](C)OC
SMILES	OpenEye OEToolkits	2.0.7	Cc1nc2c(c(cnc2s1)NC(=O)Nc3cc(c(nc3)n4nccn4)C(F)(F)F)C(C)OC

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