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- ChemComp-JWZ: 4-(((3-(8-(2-((1R,2S,5R)-6,6-dimethylbicyclo[3.1.1]heptan-2-yl)et... -

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Basic information

EntryDatabase: PDB chemical components / ID: JWZ
NameName: 4-(((3-(8-(2-((1R,2S,5R)-6,6-dimethylbicyclo[3.1.1]heptan-2-yl)ethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)propyl)(methyl)amino)methyl)-4-hydroxypiperidine-1-carboximidamide

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Chemical information

Composition
Formula: C35H57N7O2 / Number of atoms: 101 / Formula weight: 607.873 / Formal charge: 0
Others

6rb5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JWZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6RB5
History
Create componentApr 9, 2019
Modify nameAug 1, 2019
Initial releaseMay 13, 2020
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(CCCN1CN(c2ccccc2)[C]3(CCN(CC[CH]4CC[CH]5C[CH]4C5(C)C)CC3)C1=O)CC6(O)CCN(CC6)C(N)=N
OpenEye OEToolkits 2.0.7CC1(C2CCC(C1C2)CCN3CCC4(CC3)C(=O)N(CN4c5ccccc5)CCCN(C)CC6(CCN(CC6)C(=N)N)O)C

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SMILES CANONICAL

CACTVS 3.385CN(CCCN1CN(c2ccccc2)[C@]3(CCN(CC[C@@H]4CC[C@H]5C[C@@H]4C5(C)C)CC3)C1=O)CC6(O)CCN(CC6)C(N)=N
OpenEye OEToolkits 2.0.7[H]/N=C(/N)\N1CCC(CC1)(CN(C)CCCN2CN(C3(C2=O)CCN(CC3)CC[C@@H]4CC[C@H]5C[C@@H]4C5(C)C)c6ccccc6)O

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InChI

InChI 1.03InChI=1S/C35H57N7O2/c1-33(2)28-11-10-27(30(33)24-28)12-19-39-20-15-35(16-21-39)31(43)41(26-42(35)29-8-5-4-6-9-29)18-7-17-38(3)25-34(44)13-22-40(23-14-34)32(36)37/h4-6,8-9,27-28,30,44H,7,10-26H2,1-3H3,(H3,36,37)/t27-,28-,30-/m0/s1

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InChIKey

InChI 1.03BOKDSYBHRKGRCS-XEVVZDEMSA-N

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PDB entries

Showing all 1 items

PDB-6rb5:
Trypanothione reductase in complex with 4-(((3-(8-(2-((1R,2S,5R)-6,6-dimethylbicyclo[3.1.1]heptan-2-yl)ethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)propyl)(methyl)amino)methyl)-4-hydroxypiperidine-1-carboximidamide

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