Chemical Components in the PDB

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Y36 : Summary

Code

Y36

One-letter code

X

Molecule name

N-{1-[1,1-di(pyridin-2-yl)ethyl]-6-[1-methyl-5-(methylamino)-6-oxo-1,6-dihydropyridin-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-5-(methylamino)-6-oxo-1,6-dihydropyridin-3-yl]-1H-indol-4-yl}ethanesulfonamide
OpenEye OEToolkits 2.0.7 ~{N}-[1-(1,1-dipyridin-2-ylethyl)-6-[1-methyl-5-(methylamino)-6-oxidanylidene-pyridin-3-yl]indol-4-yl]ethanesulfonamide

Formula

C29 H30 N6 O3 S

Formal charge

0

Molecular weight

542.652 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c2(cc(C1=CN(C(C(=C1)NC)=O)C)cc3c2ccn3C(c4ncccc4)(c5ncccc5)C)NS(CC)(=O)=O
SMILES CACTVS 3.385 CC[S](=O)(=O)Nc1cc(cc2n(ccc12)C(C)(c3ccccn3)c4ccccn4)C5=CN(C)C(=O)C(=C5)NC
SMILES OpenEye OEToolkits 2.0.7 CCS(=O)(=O)Nc1cc(cc2c1ccn2C(C)(c3ccccn3)c4ccccn4)C5=CN(C(=O)C(=C5)NC)C
Canonical SMILES CACTVS 3.385 CC[S](=O)(=O)Nc1cc(cc2n(ccc12)C(C)(c3ccccn3)c4ccccn4)C5=CN(C)C(=O)C(=C5)NC
Canonical SMILES OpenEye OEToolkits 2.0.7 CCS(=O)(=O)Nc1cc(cc2c1ccn2C(C)(c3ccccn3)c4ccccn4)C5=CN(C(=O)C(=C5)NC)C

IUPAC InChI

InChI=1S/C29H30N6O3S/c1-5-39(37,38)33-23-16-20(21-17-24(30-3)28(36)34(4)19-21)18-25-22(23)12-15-35(25)29(2,26-10-6-8-13-31-26)27-11-7-9-14-32-27/h6-19,30,33H,5H2,1-4H3

IUPAC InChI key

LWAOKJXRYBDGOH-UHFFFAOYSA-N
Y36

wwPDB Information

Atom count

69 (39 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-07-30

Last modified at

2021-06-18

Status

Released

Obsoleted

Not Assigned