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- ChemComp-H6H: ~{N}-(4-azanylbutyl)-~{N}-(2-azanyl-2-oxidanylidene-ethyl)-7-(3-a... -

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Basic information

EntryDatabase: PDB chemical components / ID: H6H
NameName: ~{N}-(4-azanylbutyl)-~{N}-(2-azanyl-2-oxidanylidene-ethyl)-7-(3-azanyl-3-oxidanylidene-propyl)-4-(dimethylamino)-2-(2-naphthalen-2-ylethylamino)pyrrolo[2,3-d]pyrimidine-6-carboxamide

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Chemical information

Composition
Formula: C30H39N9O3 / Number of atoms: 81 / Formula weight: 573.689 / Formal charge: 0
Others

6i7n

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: H6H / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6I7N
History
Create componentNov 16, 2018
Initial releaseMay 15, 2019
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 3.385CN(C)c1nc(NCCc2ccc3ccccc3c2)nc4n(CCC(N)=O)c(cc14)C(=O)N(CCCCN)CC(N)=O
OpenEye OEToolkits 2.0.6CN(C)c1c2cc(n(c2nc(n1)NCCc3ccc4ccccc4c3)CCC(=O)N)C(=O)N(CCCCN)CC(=O)N

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SMILES CANONICAL

CACTVS 3.385CN(C)c1nc(NCCc2ccc3ccccc3c2)nc4n(CCC(N)=O)c(cc14)C(=O)N(CCCCN)CC(N)=O
OpenEye OEToolkits 2.0.6CN(C)c1c2cc(n(c2nc(n1)NCCc3ccc4ccccc4c3)CCC(=O)N)C(=O)N(CCCCN)CC(=O)N

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InChI

InChI 1.03InChI=1S/C30H39N9O3/c1-37(2)27-23-18-24(29(42)38(19-26(33)41)15-6-5-13-31)39(16-12-25(32)40)28(23)36-30(35-27)34-14-11-20-9-10-21-7-3-4-8-22(21)17-20/h3-4,7-10,17-18H,5-6,11-16,19,31H2,1-2H3,(H2,32,40)(H2,33,41)(H,34,35,36)

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InChIKey

InChI 1.03WDNXQKSPKHPWGU-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6i7n:
Trypanothione Reductase from Leismania infantum in complex with TRL156

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