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- ChemComp-7H8: 1-[[(2~{R},5~{R})-1-[2-[3,3-dimethyl-6-(phenylmethyl)-2~{H}-pyrro... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7H8
NameName: 1-[[(2~{R},5~{R})-1-[2-[3,3-dimethyl-6-(phenylmethyl)-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]-2-oxidanylidene-ethyl]-5-methyl-piperazin-4-ium-2-yl]methyl]pyrrolidin-2-one

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Chemical information

Composition
Formula: C28H38N5O2 / Number of atoms: 73 / Formula weight: 476.634 / Formal charge: 1
Others

5m6m

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7H8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5M6M
History
Create componentOct 25, 2016
Modify formal chargeOct 27, 2016
Initial releaseMay 24, 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)c3ncc(Cc4ccccc4)cc23)[CH](C[NH2+]1)CN5CCCC5=O
OpenEye OEToolkits 2.0.6CC1CN(C(C[NH2+]1)CN2CCCC2=O)CC(=O)N3CC(c4c3cc(cn4)Cc5ccccc5)(C)C

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SMILES CANONICAL

CACTVS 3.385C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccccc4)cc23)[C@H](C[NH2+]1)CN5CCCC5=O
OpenEye OEToolkits 2.0.6C[C@@H]1CN([C@H](C[NH2+]1)CN2CCCC2=O)CC(=O)N3CC(c4c3cc(cn4)Cc5ccccc5)(C)C

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InChI

InChI 1.03InChI=1S/C28H37N5O2/c1-20-16-32(23(15-29-20)17-31-11-7-10-25(31)34)18-26(35)33-19-28(2,3)27-24(33)13-22(14-30-27)12-21-8-5-4-6-9-21/h4-6,8-9,13-14,20,23,29H,7,10-12,15-19H2,1-3H3/p+1/t20-,23-/m1/s1

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InChIKey

InChI 1.03ALAFRPAHGDJVFE-NFBKMPQASA-O

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-5m6m:
Small Molecule inhibitors of IAP

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