Chemical Components in the PDB

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S0J : Summary

Code

S0J

One-letter code

X

Molecule name

4-{2,5-dimethyl-1-[(2R)-tetrahydrofuran-2-ylmethyl]-1H-pyrrol-3-yl}-1,3-thiazol-2-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 4-{2,5-dimethyl-1-[(2R)-tetrahydrofuran-2-ylmethyl]-1H-pyrrol-3-yl}-1,3-thiazol-2-amine
OpenEye OEToolkits 1.7.6 4-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-1,3-thiazol-2-amine

Formula

C14 H19 N3 O S

Formal charge

0

Molecular weight

277.385 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n3c(c1c(n(c(c1)C)CC2OCCC2)C)csc3N
SMILES CACTVS 3.385 Cc1cc(c(C)n1C[CH]2CCCO2)c3csc(N)n3
SMILES OpenEye OEToolkits 1.7.6 Cc1cc(c(n1CC2CCCO2)C)c3csc(n3)N
Canonical SMILES CACTVS 3.385 Cc1cc(c(C)n1C[C@H]2CCCO2)c3csc(N)n3
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1cc(c(n1C[C@H]2CCCO2)C)c3csc(n3)N

IUPAC InChI

InChI=1S/C14H19N3OS/c1-9-6-12(13-8-19-14(15)16-13)10(2)17(9)7-11-4-3-5-18-11/h6,8,11H,3-5,7H2,1-2H3,(H2,15,16)/t11-/m1/s1

IUPAC InChI key

IUSOSUNODUAXAY-LLVKDONJSA-N
S0J

wwPDB Information

Atom count

38 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-11-07

Last modified at

2014-04-11

Status

Released

Obsoleted

Not Assigned