Chemical Components in the PDB

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0TM : Summary

Code

0TM

One-letter code

X

Molecule name

2-{[4-(2-chloro-4,5-dimethoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl}-N,N-dimethylacetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-{[4-(2-chloro-4,5-dimethoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl}-N,N-dimethylacetamide
OpenEye OEToolkits 1.7.6 2-[[4-(2-chloranyl-4,5-dimethoxy-phenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N,N-dimethyl-ethanamide

Formula

C19 H18 Cl N5 O3 S

Formal charge

0

Molecular weight

431.896 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc3cc(OC)c(OC)cc3c1nc(nc2c1c(C#N)cn2)SCC(=O)N(C)C
SMILES CACTVS 3.370 COc1cc(Cl)c(cc1OC)c2nc(SCC(=O)N(C)C)nc3[nH]cc(C#N)c23
SMILES OpenEye OEToolkits 1.7.6 CN(C)C(=O)CSc1nc(c2c(c[nH]c2n1)C#N)c3cc(c(cc3Cl)OC)OC
Canonical SMILES CACTVS 3.370 COc1cc(Cl)c(cc1OC)c2nc(SCC(=O)N(C)C)nc3[nH]cc(C#N)c23
Canonical SMILES OpenEye OEToolkits 1.7.6 CN(C)C(=O)CSc1nc(c2c(c[nH]c2n1)C#N)c3cc(c(cc3Cl)OC)OC

IUPAC InChI

InChI=1S/C19H18ClN5O3S/c1-25(2)15(26)9-29-19-23-17(16-10(7-21)8-22-18(16)24-19)11-5-13(27-3)14(28-4)6-12(11)20/h5-6,8H,9H2,1-4H3,(H,22,23,24)

IUPAC InChI key

JLZNENFSPWZCAG-UHFFFAOYSA-N
0TM

wwPDB Information

Atom count

47 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-06-07

Last modified at

2012-10-19

Status

Released

Obsoleted

Not Assigned