Chemical Components in the PDB

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43R : Summary

Code

43R

One-letter code

X

Molecule name

N-[5-(5-methoxypyridin-3-yl)-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl]acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[5-(5-methoxypyridin-3-yl)-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl]acetamide
OpenEye OEToolkits 1.9.2 N-[5-(5-methoxypyridin-3-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]ethanamide

Formula

C14 H16 N4 O2 S

Formal charge

0

Molecular weight

304.367 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc1nc3c(s1)CN(c2cc(OC)cnc2)CC3)C
SMILES CACTVS 3.385 COc1cncc(c1)N2CCc3nc(NC(C)=O)sc3C2
SMILES OpenEye OEToolkits 1.9.2 CC(=O)Nc1nc2c(s1)CN(CC2)c3cc(cnc3)OC
Canonical SMILES CACTVS 3.385 COc1cncc(c1)N2CCc3nc(NC(C)=O)sc3C2
Canonical SMILES OpenEye OEToolkits 1.9.2 CC(=O)Nc1nc2c(s1)CN(CC2)c3cc(cnc3)OC

IUPAC InChI

InChI=1S/C14H16N4O2S/c1-9(19)16-14-17-12-3-4-18(8-13(12)21-14)10-5-11(20-2)7-15-6-10/h5-7H,3-4,8H2,1-2H3,(H,16,17,19)

IUPAC InChI key

BJLFVHWVPYZOBS-UHFFFAOYSA-N
43R

wwPDB Information

Atom count

37 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-02-02

Last modified at

2015-07-31

Status

Released

Obsoleted

Not Assigned