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

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Basic information

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

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Chemical information

Composition
Formula: C28H37N6O / Number of atoms: 72 / Formula weight: 473.633 / Formal charge: 1
Others

5m6e

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7HT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5M6E
History
Create componentNov 1, 2016
Initial releaseMay 24, 2017
Modify formulaJun 21, 2017
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 3.385C[CH]1CN(CC(=O)N2CC(C)(C)c3cnc(Cc4ccccc4)cc23)[CH](C[NH2+]1)Cn5cc(C)cn5
OpenEye OEToolkits 2.0.6Cc1cnn(c1)CC2C[NH2+]C(CN2CC(=O)N3CC(c4c3cc(nc4)Cc5ccccc5)(C)C)C

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SMILES CANONICAL

CACTVS 3.385C[C@@H]1CN(CC(=O)N2CC(C)(C)c3cnc(Cc4ccccc4)cc23)[C@H](C[NH2+]1)Cn5cc(C)cn5
OpenEye OEToolkits 2.0.6Cc1cnn(c1)C[C@H]2C[NH2+][C@@H](CN2CC(=O)N3CC(c4c3cc(nc4)Cc5ccccc5)(C)C)C

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InChI

InChI 1.03InChI=1S/C28H36N6O/c1-20-12-31-33(15-20)17-24-13-29-21(2)16-32(24)18-27(35)34-19-28(3,4)25-14-30-23(11-26(25)34)10-22-8-6-5-7-9-22/h5-9,11-12,14-15,21,24,29H,10,13,16-19H2,1-4H3/p+1/t21-,24-/m1/s1

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InChIKey

InChI 1.03CLHWAAAYYHMVJX-ZJSXRUAMSA-O

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-5m6e:
Small Molecule inhibitors of IAP

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