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- ChemComp-A97: N-[(6-methyl-2-oxo-4-propyl-1,2-dihydropyridin-3-yl)methyl]-6-[2-... -

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Basic information

EntryDatabase: PDB chemical components / ID: A97
NameName: N-[(6-methyl-2-oxo-4-propyl-1,2-dihydropyridin-3-yl)methyl]-6-[2-(4-methylpiperazin-1-yl)pyridin-4-yl]-1-(propan-2-yl)-1H-indazole-4-carboxamide

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Chemical information

Composition
Formula: C31H39N7O2 / Number of atoms: 79 / Formula weight: 541.687 / Formal charge: 0
Others

5wfc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: A97 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5WFC
History
Create componentJul 12, 2017
Modify aromatic flagJul 12, 2017
Initial releaseJun 27, 2018
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / ChemicalBook / GtoPharmacology / HMDB / 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 12.01c4(c2ccnc(N1CCN(CC1)C)c2)cc(C(NCC3=C(CCC)C=C(NC3=O)C)=O)c5c(c4)n(C(C)C)nc5
CACTVS 3.385CCCC1=C(CNC(=O)c2cc(cc3n(ncc23)C(C)C)c4ccnc(c4)N5CCN(C)CC5)C(=O)NC(=C1)C
OpenEye OEToolkits 2.0.6CCCC1=C(C(=O)NC(=C1)C)CNC(=O)c2cc(cc3c2cnn3C(C)C)c4ccnc(c4)N5CCN(CC5)C

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SMILES CANONICAL

CACTVS 3.385CCCC1=C(CNC(=O)c2cc(cc3n(ncc23)C(C)C)c4ccnc(c4)N5CCN(C)CC5)C(=O)NC(=C1)C
OpenEye OEToolkits 2.0.6CCCC1=C(C(=O)NC(=C1)C)CNC(=O)c2cc(cc3c2cnn3C(C)C)c4ccnc(c4)N5CCN(CC5)C

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InChI

InChI 1.03InChI=1S/C31H39N7O2/c1-6-7-23-14-21(4)35-31(40)26(23)18-33-30(39)25-15-24(16-28-27(25)19-34-38(28)20(2)3)22-8-9-32-29(17-22)37-12-10-36(5)11-13-37/h8-9,14-17,19-20H,6-7,10-13,18H2,1-5H3,(H,33,39)(H,35,40)

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InChIKey

InChI 1.03ULNXAWLQFZMIHX-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(6-methyl-2-oxo-4-propyl-1,2-dihydropyridin-3-yl)methyl]-6-[2-(4-methylpiperazin-1-yl)pyridin-4-yl]-1-(propan-2-yl)-1H-indazole-4-carboxamide
OpenEye OEToolkits 2.0.6~{N}-[(6-methyl-2-oxidanylidene-4-propyl-1~{H}-pyridin-3-yl)methyl]-6-[2-(4-methylpiperazin-1-yl)pyridin-4-yl]-1-propan-2-yl-indazole-4-carboxamide

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PDB entries

Showing all 1 items

PDB-5wfc:
Humanized mutant of the Chaetomium thermophilum Polycomb Repressive Complex 2 bound to the inhibitor GSK343

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