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Summary Geometry Related PDB entries

1NO

Summary

Name:	2-[({2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl}methyl)sulfanyl]pyrimidine-4,6-diamine
Formula:	C18 H20 F N5 O2 S2
Formal charge:	0
Formula weight:	421.512 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-[({2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl}methyl)sulfanyl]pyrimidine-4,6-diamine
OpenEye OEToolkits	1.7.6	2-[[2-[3-(2-fluoranylethoxy)-4-methoxy-phenyl]-5-methyl-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)C)CSc3nc(N)cc(n3)N
InChI	InChI	1.03	InChI=1S/C18H20FN5O2S2/c1-10-12(9-27-18-23-15(20)8-16(21)24-18)22-17(28-10)11-3-4-13(25-2)14(7-11)26-6-5-19/h3-4,7-8H,5-6,9H2,1-2H3,(H4,20,21,23,24)
InChIKey	InChI	1.03	KKVXVGPJAGIJNR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	COc1ccc(cc1OCCF)c2sc(C)c(CSc3nc(N)cc(N)n3)n2
SMILES	CACTVS	3.370	COc1ccc(cc1OCCF)c2sc(C)c(CSc3nc(N)cc(N)n3)n2
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	Cc1c(nc(s1)c2ccc(c(c2)OCCF)OC)CSc3nc(cc(n3)N)N
SMILES	OpenEye OEToolkits	1.7.6	Cc1c(nc(s1)c2ccc(c(c2)OCCF)OC)CSc3nc(cc(n3)N)N

222926

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