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- ChemComp-7Q3: 1-[(3~{S},6~{R},18~{R})-3,6-bis(4-azanylbutyl)-2,5,8,11,14,17-hex... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7Q3
NameName: 1-[(3~{S},6~{R},18~{R})-3,6-bis(4-azanylbutyl)-2,5,8,11,14,17-hexakis(oxidanylidene)-1,4,7,10,13,16-hexazacyclodocos-18-yl]guanidine

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Chemical information

Composition
Formula: C25H47N11O6 / Number of atoms: 89 / Formula weight: 597.711 / Formal charge: 0
Others

7vlh

Type: non-polymer / PDB classification: HETAIN / Three letter code: 7Q3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7VLH
History
Create componentOct 12, 2021
Initial releaseAug 10, 2022
External linksUniChem / ChemSpider / PubChem / 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)CNC(=O)CNC(=O)CNC(=O)[CH](CCCCNC1=O)NC(N)=N
OpenEye OEToolkits 2.0.7C1CCNC(=O)C(NC(=O)C(NC(=O)CNC(=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)CNC(=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)CNC(=O)CNC(=O)CNC1=O)CCCCN)CCCCN

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InChI

InChI 1.03InChI=1S/C25H47N11O6/c26-10-4-1-7-16-22(40)30-12-6-3-9-17(36-25(28)29)23(41)33-14-20(38)31-13-19(37)32-15-21(39)34-18(24(42)35-16)8-2-5-11-27/h16-18H,1-15,26-27H2,(H,30,40)(H,31,38)(H,32,37)(H,33,41)(H,34,39)(H,35,42)(H4,28,29,36)/t16-,17+,18+/m0/s1

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InChIKey

InChI 1.03WWPJZTJFBPQVSG-RCCFBDPRSA-N

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PDB entries

Showing all 1 items

PDB-7vlh:
Crystal structure of Zika NS2B-NS3 protease with compound MI2219

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