Chemical Components in the PDB

pdbe.org/chem
spacer

1NM : Summary

Code

1NM

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C17 H18 F N5 O2 S2

Formal charge

0

Molecular weight

407.486 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FCCOc1c(OC)ccc(c1)c2nc(cs2)CSc3nc(N)cc(n3)N
SMILES CACTVS 3.370 COc1ccc(cc1OCCF)c2scc(CSc3nc(N)cc(N)n3)n2
SMILES OpenEye OEToolkits 1.7.6 COc1ccc(cc1OCCF)c2nc(cs2)CSc3nc(cc(n3)N)N
Canonical SMILES CACTVS 3.370 COc1ccc(cc1OCCF)c2scc(CSc3nc(N)cc(N)n3)n2
Canonical SMILES OpenEye OEToolkits 1.7.6 COc1ccc(cc1OCCF)c2nc(cs2)CSc3nc(cc(n3)N)N

IUPAC InChI

InChI=1S/C17H18FN5O2S2/c1-24-12-3-2-10(6-13(12)25-5-4-18)16-21-11(8-26-16)9-27-17-22-14(19)7-15(20)23-17/h2-3,6-8H,4-5,9H2,1H3,(H4,19,20,22,23)

IUPAC InChI key

ZWMGIFUNVAXYGP-UHFFFAOYSA-N
1NM

wwPDB Information

Atom count

45 (27 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