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- ChemComp-D1Z: ~{N}-[[(3~{R})-5-[5-[[3-[(dimethylamino)methyl]phenyl]amino]-6-me... -

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Basic information

EntryDatabase: PDB chemical components / ID: D1Z
NameName: ~{N}-[[(3~{R})-5-[5-[[3-[(dimethylamino)methyl]phenyl]amino]-6-methoxy-pyridin-2-yl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]oxane-4-carboxamide

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Chemical information

Composition
Formula: C30H36N4O5 / Number of atoms: 75 / Formula weight: 532.631 / Formal charge: 0
Others

6fa3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: D1Z / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6FA3
History
Create componentDec 15, 2017
Initial releaseAug 22, 2018
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385COc1nc(ccc1Nc2cccc(CN(C)C)c2)c3cccc4OC[CH](CNC(=O)C5CCOCC5)Oc34
OpenEye OEToolkits 2.0.6CN(C)Cc1cccc(c1)Nc2ccc(nc2OC)c3cccc4c3OC(CO4)CNC(=O)C5CCOCC5

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SMILES CANONICAL

CACTVS 3.385COc1nc(ccc1Nc2cccc(CN(C)C)c2)c3cccc4OC[C@@H](CNC(=O)C5CCOCC5)Oc34
OpenEye OEToolkits 2.0.6CN(C)Cc1cccc(c1)Nc2ccc(nc2OC)c3cccc4c3O[C@@H](CO4)CNC(=O)C5CCOCC5

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InChI

InChI 1.03InChI=1S/C30H36N4O5/c1-34(2)18-20-6-4-7-22(16-20)32-26-11-10-25(33-30(26)36-3)24-8-5-9-27-28(24)39-23(19-38-27)17-31-29(35)21-12-14-37-15-13-21/h4-11,16,21,23,32H,12-15,17-19H2,1-3H3,(H,31,35)/t23-/m1/s1

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InChIKey

InChI 1.03FZJOWQUOIQPJIY-HSZRJFAPSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6~{N}-[[(3~{R})-5-[5-[[3-[(dimethylamino)methyl]phenyl]amino]-6-methoxy-pyridin-2-yl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]oxane-4-carboxamide

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PDB entries

Showing all 1 items

PDB-6fa3:
Antibody derived (Abd-6) small molecule binding to KRAS.

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