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- ChemComp-7QG: 1-[(3~{S},6~{S},19~{R})-3,6-bis(4-azanylbutyl)-2,5,8,12,15,18-hex... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7QG
NameName: 1-[(3~{S},6~{S},19~{R})-3,6-bis(4-azanylbutyl)-2,5,8,12,15,18-hexakis(oxidanylidene)-1,4,7,11,14,17-hexazacyclotricos-19-yl]guanidine

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Chemical information

Composition
Formula: C26H49N11O6 / Number of atoms: 92 / Formula weight: 611.737 / Formal charge: 0
Others

7vli

Type: non-polymer / PDB classification: HETAIN / Three letter code: 7QG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7VLI
History
Create componentOct 13, 2021
Initial releaseAug 10, 2022
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 3.385NCCCC[CH]1NC(=O)[CH](CCCCN)NC(=O)CCNC(=O)CNC(=O)CNC(=O)[CH](CCCCNC1=O)NC(N)=N
OpenEye OEToolkits 2.0.7C1CCNC(=O)C(NC(=O)C(NC(=O)CCNC(=O)CNC(=O)CNC(=O)C(C1)NC(=N)N)CCCCN)CCCCN

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SMILES CANONICAL

CACTVS 3.385NCCCC[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)CCNC(=O)CNC(=O)CNC(=O)[C@@H](CCCCNC1=O)NC(N)=N
OpenEye OEToolkits 2.0.7[H]/N=C(\N)/N[C@@H]1CCCCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCNC(=O)CNC(=O)CNC1=O)CCCCN)CCCCN

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InChI

InChI 1.03InChI=1S/C26H49N11O6/c27-11-4-1-7-17-23(41)32-13-6-3-9-18(37-26(29)30)24(42)34-16-22(40)33-15-21(39)31-14-10-20(38)35-19(25(43)36-17)8-2-5-12-28/h17-19H,1-16,27-28H2,(H,31,39)(H,32,41)(H,33,40)(H,34,42)(H,35,38)(H,36,43)(H4,29,30,37)/t17-,18+,19-/m0/s1

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InChIKey

InChI 1.03XSPDUESCUCXBJJ-OTWHNJEPSA-N

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PDB entries

Showing all 1 items

PDB-7vli:
Crystal structure of Zika NS2B-NS3 protease with compound MI2220

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