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Summary Geometry Related PDB entries

1NN

Summary

Name:	2-[({5-ethyl-2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-1,3-thiazol-4-yl}methyl)sulfanyl]pyrimidine-4,6-diamine
Formula:	C19 H22 F N5 O2 S2
Formal charge:	0
Formula weight:	435.539 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-[({5-ethyl-2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-1,3-thiazol-4-yl}methyl)sulfanyl]pyrimidine-4,6-diamine
OpenEye OEToolkits	1.7.6	2-[[5-ethyl-2-[3-(2-fluoranylethoxy)-4-methoxy-phenyl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FCCOc1c(OC)ccc(c1)c2nc(c(s2)CC)CSc3nc(N)cc(n3)N
InChI	InChI	1.03	InChI=1S/C19H22FN5O2S2/c1-3-15-12(10-28-19-24-16(21)9-17(22)25-19)23-18(29-15)11-4-5-13(26-2)14(8-11)27-7-6-20/h4-5,8-9H,3,6-7,10H2,1-2H3,(H4,21,22,24,25)
InChIKey	InChI	1.03	BLYJASYJWHXVPZ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	CCc1sc(nc1CSc2nc(N)cc(N)n2)c3ccc(OC)c(OCCF)c3
SMILES	CACTVS	3.370	CCc1sc(nc1CSc2nc(N)cc(N)n2)c3ccc(OC)c(OCCF)c3
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CCc1c(nc(s1)c2ccc(c(c2)OCCF)OC)CSc3nc(cc(n3)N)N
SMILES	OpenEye OEToolkits	1.7.6	CCc1c(nc(s1)c2ccc(c(c2)OCCF)OC)CSc3nc(cc(n3)N)N

221371

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