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- ChemComp-7HU: 1-[3,3-dimethyl-6-(phenylmethyl)-2~{H}-pyrrolo[3,2-b]pyridin-1-yl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7HU
NameName: 1-[3,3-dimethyl-6-(phenylmethyl)-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2~{R},5~{R})-2-(methoxymethyl)-5-methyl-piperazin-4-ium-1-yl]ethanone

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Chemical information

Composition
Formula: C25H35N4O2 / Number of atoms: 66 / Formula weight: 423.571 / Formal charge: 1
Others

5m6f

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7HU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5M6F
History
Create componentNov 1, 2016
Initial releaseMay 24, 2017
External linksUniChem / ChemSpider / PubChem / 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 3.385COC[CH]1C[NH2+][CH](C)CN1CC(=O)N2CC(C)(C)c3ncc(Cc4ccccc4)cc23
OpenEye OEToolkits 2.0.6CC1CN(C(C[NH2+]1)COC)CC(=O)N2CC(c3c2cc(cn3)Cc4ccccc4)(C)C

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SMILES CANONICAL

CACTVS 3.385COC[C@H]1C[NH2+][C@H](C)CN1CC(=O)N2CC(C)(C)c3ncc(Cc4ccccc4)cc23
OpenEye OEToolkits 2.0.6C[C@@H]1CN([C@H](C[NH2+]1)COC)CC(=O)N2CC(c3c2cc(cn3)Cc4ccccc4)(C)C

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InChI

InChI 1.03InChI=1S/C25H34N4O2/c1-18-14-28(21(13-26-18)16-31-4)15-23(30)29-17-25(2,3)24-22(29)11-20(12-27-24)10-19-8-6-5-7-9-19/h5-9,11-12,18,21,26H,10,13-17H2,1-4H3/p+1/t18-,21-/m1/s1

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InChIKey

InChI 1.03HHAFFIKQZNSDIS-WIYYLYMNSA-O

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.61-[3,3-dimethyl-6-(phenylmethyl)-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2~{R},5~{R})-2-(methoxymethyl)-5-methyl-piperazin-4-ium-1-yl]ethanone

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PDB entries

Showing all 1 items

PDB-5m6f:
Small Molecule inhibitors of IAP

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