Chemical Components in the PDB

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A9G : Summary

Code

A9G

One-letter code

X

Molecule name

1-[(2S)-butan-2-yl]-N-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-3-methyl-6-[6-(piperazin-1-yl)pyridin-3-yl]-1H-indole-4-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 1-[(2S)-butan-2-yl]-N-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-3-methyl-6-[6-(piperazin-1-yl)pyridin-3-yl]-1H-indole-4-carboxamide
OpenEye OEToolkits 2.0.6 1-[(2~{S})-butan-2-yl]-~{N}-[(4,6-dimethyl-2-oxidanylidene-1~{H}-pyridin-3-yl)methyl]-3-methyl-6-(6-piperazin-1-ylpyridin-3-yl)indole-4-carboxamide

Formula

C31 H38 N6 O2

Formal charge

0

Molecular weight

526.672 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c3c(c1cnc(cc1)N2CCNCC2)cc5c(c3C(NCC=4C(=O)NC(C)=CC=4C)=O)c(cn5C(CC)C)C
SMILES CACTVS 3.385 CC[CH](C)n1cc(C)c2c1cc(cc2C(=O)NCC3=C(C)C=C(C)NC3=O)c4ccc(nc4)N5CCNCC5
SMILES OpenEye OEToolkits 2.0.6 CCC(C)n1cc(c2c1cc(cc2C(=O)NCC3=C(C=C(NC3=O)C)C)c4ccc(nc4)N5CCNCC5)C
Canonical SMILES CACTVS 3.385 CC[C@H](C)n1cc(C)c2c1cc(cc2C(=O)NCC3=C(C)C=C(C)NC3=O)c4ccc(nc4)N5CCNCC5
Canonical SMILES OpenEye OEToolkits 2.0.6 CC[C@H](C)n1cc(c2c1cc(cc2C(=O)NCC3=C(C=C(NC3=O)C)C)c4ccc(nc4)N5CCNCC5)C

IUPAC InChI

InChI=1S/C31H38N6O2/c1-6-22(5)37-18-20(3)29-25(30(38)34-17-26-19(2)13-21(4)35-31(26)39)14-24(15-27(29)37)23-7-8-28(33-16-23)36-11-9-32-10-12-36/h7-8,13-16,18,22,32H,6,9-12,17H2,1-5H3,(H,34,38)(H,35,39)/t22-/m0/s1

IUPAC InChI key

FKSFKBQGSFSOSM-QFIPXVFZSA-N
A9G

wwPDB Information

Atom count

77 (39 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-07-12

Last modified at

2018-06-22

Status

Released

Obsoleted

Not Assigned