Chemical Components in the PDB

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06M : Summary

Code

06M

One-letter code

X

Molecule name

6-(but-3-en-1-yl)-4-[6-{1-[(R)-S-methanesulfonimidoyl]cyclopropyl}-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-1,6-dihydro-7H-pyrrolo[2,3-c]pyridin-7-one

Systematic names

ProgramVersionName
ACDLabs 12.01 6-(but-3-en-1-yl)-4-[6-{1-[(R)-S-methanesulfonimidoyl]cyclopropyl}-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-1,6-dihydro-7H-pyrrolo[2,3-c]pyridin-7-one
OpenEye OEToolkits 2.0.7 6-but-3-enyl-4-[6-[1-(methylsulfonimidoyl)cyclopropyl]-2-(1~{H}-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-1~{H}-pyrrolo[2,3-c]pyridin-7-one

Formula

C26 H25 N7 O2 S

Formal charge

0

Molecular weight

499.587 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CS(=N)(=O)C1(CC1)c1cc(nc(n1)c1ccnc2[NH]ccc21)C1=CN(CCC=C)C(=O)c2[NH]ccc12
SMILES CACTVS 3.385 C[S](=N)(=O)C1(CC1)c2cc(nc(n2)c3ccnc4[nH]ccc34)C5=CN(CCC=C)C(=O)c6[nH]ccc56
SMILES OpenEye OEToolkits 2.0.7 CS(=N)(=O)C1(CC1)c2cc(nc(n2)c3ccnc4c3cc[nH]4)C5=CN(C(=O)c6c5cc[nH]6)CCC=C
Canonical SMILES CACTVS 3.385 C[S@@](=N)(=O)C1(CC1)c2cc(nc(n2)c3ccnc4[nH]ccc34)C5=CN(CCC=C)C(=O)c6[nH]ccc56
Canonical SMILES OpenEye OEToolkits 2.0.7 CS(=N)(=O)C1(CC1)c2cc(nc(n2)c3ccnc4c3cc[nH]4)C5=CN(C(=O)c6c5cc[nH]6)CCC=C

IUPAC InChI

InChI=1S/C26H25N7O2S/c1-3-4-13-33-15-19(16-5-10-28-22(16)25(33)34)20-14-21(26(8-9-26)36(2,27)35)32-24(31-20)18-7-12-30-23-17(18)6-11-29-23/h3,5-7,10-12,14-15,27-28H,1,4,8-9,13H2,2H3,(H,29,30)/t36-/m1/s1

IUPAC InChI key

NMVFVIXUIFRHAI-PSXMRANNSA-N
06M

wwPDB Information

Atom count

61 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-06-03

Last modified at

2021-06-04

Status

Released

Obsoleted

Not Assigned