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- ChemComp-N51: 4-{[(2E)-4-(dimethylamino)but-2-enoyl]amino}-N-(3-{[6-(1H-indol-3... -

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Basic information

EntryDatabase: PDB chemical components / ID: N51
NameName: 4-{[(2E)-4-(dimethylamino)but-2-enoyl]amino}-N-(3-{[6-(1H-indol-3-yl)pyrimidin-4-yl]amino}phenyl)benzamide

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Chemical information

Composition
Formula: C31H29N7O2 / Number of atoms: 69 / Formula weight: 531.608 / Formal charge: 0
Others

6osp

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: N51 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6OSP
History
Create componentMay 2, 2019
Initial releaseApr 29, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / PubChem / SureChEMBL / 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 12.01N(C([C@H]=CCN(C)C)=O)c1ccc(cc1)C(=O)Nc5cc(Nc2cc(ncn2)c4cnc3c4cccc3)ccc5
CACTVS 3.385CN(C)CC=CC(=O)Nc1ccc(cc1)C(=O)Nc2cccc(Nc3cc(ncn3)c4c[nH]c5ccccc45)c2
OpenEye OEToolkits 2.0.7CN(C)CC=CC(=O)Nc1ccc(cc1)C(=O)Nc2cccc(c2)Nc3cc(ncn3)c4c[nH]c5c4cccc5

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SMILES CANONICAL

CACTVS 3.385CN(C)C\C=C\C(=O)Nc1ccc(cc1)C(=O)Nc2cccc(Nc3cc(ncn3)c4c[nH]c5ccccc45)c2
OpenEye OEToolkits 2.0.7CN(C)C/C=C/C(=O)Nc1ccc(cc1)C(=O)Nc2cccc(c2)Nc3cc(ncn3)c4c[nH]c5c4cccc5

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InChI

InChI 1.03InChI=1S/C31H29N7O2/c1-38(2)16-6-11-30(39)36-22-14-12-21(13-15-22)31(40)37-24-8-5-7-23(17-24)35-29-18-28(33-20-34-29)26-19-32-27-10-4-3-9-25(26)27/h3-15,17-20,32H,16H2,1-2H3,(H,36,39)(H,37,40)(H,33,34,35)/b11-6+

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InChIKey

InChI 1.03MJJJRRMQCUUKEO-IZZDOVSWSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-{[(2E)-4-(dimethylamino)but-2-enoyl]amino}-N-(3-{[6-(1H-indol-3-yl)pyrimidin-4-yl]amino}phenyl)benzamide
OpenEye OEToolkits 2.0.74-[[(~{E})-4-(dimethylamino)but-2-enoyl]amino]-~{N}-[3-[[6-(1~{H}-indol-3-yl)pyrimidin-4-yl]amino]phenyl]benzamide

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PDB entries

Showing all 1 items

PDB-6osp:
Crystal Structure Analysis of PIP4K2A

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