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Summary Geometry Related PDB entries

18V

Summary

Name:	2-[({2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-propyl-1,3-thiazol-4-yl}methyl)sulfanyl]pyrimidine-4,6-diamine
Formula:	C20 H24 F N5 O2 S2
Formal charge:	0
Formula weight:	449.565 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-[({2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-propyl-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-propyl-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)CCC)CSc3nc(N)cc(n3)N
InChI	InChI	1.03	InChI=1S/C20H24FN5O2S2/c1-3-4-16-13(11-29-20-25-17(22)10-18(23)26-20)24-19(30-16)12-5-6-14(27-2)15(9-12)28-8-7-21/h5-6,9-10H,3-4,7-8,11H2,1-2H3,(H4,22,23,25,26)
InChIKey	InChI	1.03	FZFMUZLLFBZGTQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	CCCc1sc(nc1CSc2nc(N)cc(N)n2)c3ccc(OC)c(OCCF)c3
SMILES	CACTVS	3.370	CCCc1sc(nc1CSc2nc(N)cc(N)n2)c3ccc(OC)c(OCCF)c3
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CCCc1c(nc(s1)c2ccc(c(c2)OCCF)OC)CSc3nc(cc(n3)N)N
SMILES	OpenEye OEToolkits	1.7.6	CCCc1c(nc(s1)c2ccc(c(c2)OCCF)OC)CSc3nc(cc(n3)N)N

246704

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