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- ChemComp-FTW: 5-[(4-methoxynaphthalen-1-yl)methyl]-1-[2-[(2-methyl-1-oxidanyl-p... -

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Basic information

EntryDatabase: PDB chemical components / ID: FTW
NameName: 5-[(4-methoxynaphthalen-1-yl)methyl]-1-[2-[(2-methyl-1-oxidanyl-propan-2-yl)amino]ethyl]-~{N}-(naphthalen-1-ylmethyl)-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridine-3-carboxamide

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Chemical information

Composition
Formula: C36H41N5O3 / Number of atoms: 85 / Formula weight: 591.742 / Formal charge: 0
Others

6h69
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FTW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6H69
History
Create componentJul 27, 2018
Initial releaseJan 1, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / 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 3.385COc1ccc(CN2CCc3n(CCNC(C)(C)CO)nc(C(=O)NCc4cccc5ccccc45)c3C2)c6ccccc16
OpenEye OEToolkits 2.0.6CC(C)(CO)NCCn1c2c(c(n1)C(=O)NCc3cccc4c3cccc4)CN(CC2)Cc5ccc(c6c5cccc6)OC

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SMILES CANONICAL

CACTVS 3.385COc1ccc(CN2CCc3n(CCNC(C)(C)CO)nc(C(=O)NCc4cccc5ccccc45)c3C2)c6ccccc16
OpenEye OEToolkits 2.0.6CC(C)(CO)NCCn1c2c(c(n1)C(=O)NCc3cccc4c3cccc4)CN(CC2)Cc5ccc(c6c5cccc6)OC

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InChI

InChI 1.03InChI=1S/C36H41N5O3/c1-36(2,24-42)38-18-20-41-32-17-19-40(22-27-15-16-33(44-3)30-14-7-6-13-29(27)30)23-31(32)34(39-41)35(43)37-21-26-11-8-10-25-9-4-5-12-28(25)26/h4-16,38,42H,17-24H2,1-3H3,(H,37,43)

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InChIKey

InChI 1.03MZJWSMMILGDGIP-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6spt:
High resolution crystal structure of N-terminal domain of PEX14 from Trypanosoma brucei in complex with the fist compound with sub-micromolar trypanocidal activity

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