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Summary Geometry Related PDB entries

1UX

Summary

Name:	1-[5-(4-{[(4,6-diaminopyrimidin-2-yl)sulfanyl]methyl}-5-propyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]-2-methylpropan-2-ol
Formula:	C22 H29 N5 O3 S2
Formal charge:	0
Formula weight:	475.627 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-[5-(4-{[(4,6-diaminopyrimidin-2-yl)sulfanyl]methyl}-5-propyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]-2-methylpropan-2-ol
OpenEye OEToolkits	1.7.6	1-[5-[4-[[4,6-bis(azanyl)pyrimidin-2-yl]sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-2-methoxy-phenoxy]-2-methyl-propan-2-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n1c(c(sc1c2cc(OCC(O)(C)C)c(OC)cc2)CCC)CSc3nc(N)cc(n3)N
InChI	InChI	1.03	InChI=1S/C22H29N5O3S2/c1-5-6-17-14(11-31-21-26-18(23)10-19(24)27-21)25-20(32-17)13-7-8-15(29-4)16(9-13)30-12-22(2,3)28/h7-10,28H,5-6,11-12H2,1-4H3,(H4,23,24,26,27)
InChIKey	InChI	1.03	PWASXBOUTAWHOZ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	CCCc1sc(nc1CSc2nc(N)cc(N)n2)c3ccc(OC)c(OCC(C)(C)O)c3
SMILES	CACTVS	3.370	CCCc1sc(nc1CSc2nc(N)cc(N)n2)c3ccc(OC)c(OCC(C)(C)O)c3
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CCCc1c(nc(s1)c2ccc(c(c2)OCC(C)(C)O)OC)CSc3nc(cc(n3)N)N
SMILES	OpenEye OEToolkits	1.7.6	CCCc1c(nc(s1)c2ccc(c(c2)OCC(C)(C)O)OC)CSc3nc(cc(n3)N)N

246704

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