Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

3SM : Summary

Code

3SM

One-letter code

X

Molecule name

2-methoxy-N-({6-[1-methyl-4-(methylamino)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridin-7-yl]pyridin-2-yl}methyl)acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-methoxy-N-({6-[1-methyl-4-(methylamino)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridin-7-yl]pyridin-2-yl}methyl)acetamide

Formula

C19 H21 N7 O2

Formal charge

0

Molecular weight

379.416 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NCc4nc(c3nc2nc(c1ncn(c1c2c3)C)NC)ccc4)COC
SMILES CACTVS 3.385 CNc1nc2[nH]c(cc2c3n(C)cnc13)c4cccc(CNC(=O)COC)n4
SMILES OpenEye OEToolkits 1.9.2 CNc1c2c(c3cc([nH]c3n1)c4cccc(n4)CNC(=O)COC)n(cn2)C
Canonical SMILES CACTVS 3.385 CNc1nc2[nH]c(cc2c3n(C)cnc13)c4cccc(CNC(=O)COC)n4
Canonical SMILES OpenEye OEToolkits 1.9.2 CNc1c2c(c3cc([nH]c3n1)c4cccc(n4)CNC(=O)COC)n(cn2)C

IUPAC InChI

InChI=1S/C19H21N7O2/c1-20-19-16-17(26(2)10-22-16)12-7-14(24-18(12)25-19)13-6-4-5-11(23-13)8-21-15(27)9-28-3/h4-7,10H,8-9H2,1-3H3,(H,21,27)(H2,20,24,25)

IUPAC InChI key

ULTCRVJUAZCGPP-UHFFFAOYSA-N
3SM

wwPDB Information

Atom count

49 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-10-17

Last modified at

2015-03-13

Status

Released

Obsoleted

Not Assigned