Chemical Components in the PDB

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YF2 : Summary

Code

YF2

One-letter code

X

Molecule name

N-{1-[1,1-di(pyridin-2-yl)ethyl]-6-(1-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)-1H-indol-4-yl}ethanesulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{1-[1,1-di(pyridin-2-yl)ethyl]-6-(1-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)-1H-indol-4-yl}ethanesulfonamide
OpenEye OEToolkits 2.0.7 ~{N}-[1-(1,1-dipyridin-2-ylethyl)-6-(1-methyl-7-oxidanylidene-6~{H}-pyrrolo[2,3-c]pyridin-3-yl)indol-4-yl]ethanesulfonamide

Formula

C30 H28 N6 O3 S

Formal charge

0

Molecular weight

552.647 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(n1ccc2c1cc(cc2NS(CC)(=O)=O)c3cn(C)c4c3C=CNC4=O)(c5ccccn5)c6ncccc6
SMILES CACTVS 3.385 CC[S](=O)(=O)Nc1cc(cc2n(ccc12)C(C)(c3ccccn3)c4ccccn4)c5cn(C)c6C(=O)NC=Cc56
SMILES OpenEye OEToolkits 2.0.7 CCS(=O)(=O)Nc1cc(cc2c1ccn2C(C)(c3ccccn3)c4ccccn4)c5cn(c6c5C=CNC6=O)C
Canonical SMILES CACTVS 3.385 CC[S](=O)(=O)Nc1cc(cc2n(ccc12)C(C)(c3ccccn3)c4ccccn4)c5cn(C)c6C(=O)NC=Cc56
Canonical SMILES OpenEye OEToolkits 2.0.7 CCS(=O)(=O)Nc1cc(cc2c1ccn2C(C)(c3ccccn3)c4ccccn4)c5cn(c6c5C=CNC6=O)C

IUPAC InChI

InChI=1S/C30H28N6O3S/c1-4-40(38,39)34-24-17-20(23-19-35(3)28-21(23)11-15-33-29(28)37)18-25-22(24)12-16-36(25)30(2,26-9-5-7-13-31-26)27-10-6-8-14-32-27/h5-19,34H,4H2,1-3H3,(H,33,37)

IUPAC InChI key

LMLIBNUOIWAJFC-UHFFFAOYSA-N
YF2

wwPDB Information

Atom count

68 (40 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-05-20

Last modified at

2020-05-15

Status

Released

Obsoleted

Not Assigned