Chemical Components in the PDB

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1NN : Summary

Code

1NN

One-letter code

X

Molecule name

2-[({5-ethyl-2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-1,3-thiazol-4-yl}methyl)sulfanyl]pyrimidine-4,6-diamine

Systematic names

ProgramVersionName
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

Formula

C19 H22 F N5 O2 S2

Formal charge

0

Molecular weight

435.539 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FCCOc1c(OC)ccc(c1)c2nc(c(s2)CC)CSc3nc(N)cc(n3)N
SMILES CACTVS 3.370 CCc1sc(nc1CSc2nc(N)cc(N)n2)c3ccc(OC)c(OCCF)c3
SMILES OpenEye OEToolkits 1.7.6 CCc1c(nc(s1)c2ccc(c(c2)OCCF)OC)CSc3nc(cc(n3)N)N
Canonical SMILES CACTVS 3.370 CCc1sc(nc1CSc2nc(N)cc(N)n2)c3ccc(OC)c(OCCF)c3
Canonical SMILES OpenEye OEToolkits 1.7.6 CCc1c(nc(s1)c2ccc(c(c2)OCCF)OC)CSc3nc(cc(n3)N)N

IUPAC InChI

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)

IUPAC InChI key

BLYJASYJWHXVPZ-UHFFFAOYSA-N
1NN

wwPDB Information

Atom count

51 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-04-05

Last modified at

2014-01-17

Status

Released

Obsoleted

Not Assigned