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- ChemComp-A9G: 1-[(2S)-butan-2-yl]-N-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: A9G
NameName: 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

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Chemical information

Composition
Formula: C31H38N6O2 / Number of atoms: 77 / Formula weight: 526.672 / Formal charge: 0
Others

5wfd

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: A9G / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5WFD
History
Create componentJul 12, 2017
Modify aromatic flagJul 12, 2017
Initial releaseJun 27, 2018
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / GtoPharmacology / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

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

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SMILES CANONICAL

CACTVS 3.385CC[C@H](C)n1cc(C)c2c1cc(cc2C(=O)NCC3=C(C)C=C(C)NC3=O)c4ccc(nc4)N5CCNCC5
OpenEye OEToolkits 2.0.6CC[C@H](C)n1cc(c2c1cc(cc2C(=O)NCC3=C(C=C(NC3=O)C)C)c4ccc(nc4)N5CCNCC5)C

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03FKSFKBQGSFSOSM-QFIPXVFZSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-[(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 2.0.61-[(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

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PDB entries

Showing all 3 items

PDB-5wf7:
Chaetomium thermophilum Polycomb Repressive Complex 2 bound to GSK126

PDB-5wfd:
Humanized mutant of the Chaetomium thermophilum Polycomb Repressive Complex 2 bound to the inhibitor GSK126

PDB-5wg6:
Human Polycomb Repressive Complex 2 in complex with GSK126 inhibitor

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