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- ChemComp-DV0: 1-[(5~{R},8~{R},15~{S},18~{S})-15,18-bis(4-azanylbutyl)-5-methyl-... -

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Basic information

EntryDatabase: PDB chemical components / ID: DV0
NameName: 1-[(5~{R},8~{R},15~{S},18~{S})-15,18-bis(4-azanylbutyl)-5-methyl-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine

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Chemical information

Composition
Formula: C31H52N10O5 / Number of atoms: 98 / Formula weight: 644.809 / Formal charge: 0
Others

6kk6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DV0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6KK6
History
Create componentSep 3, 2019
Initial releaseJun 17, 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 3.385C[CH]1NC(=O)[CH](CCCCNC(=O)[CH](CCCCN)NC(=O)[CH](CCCCN)NC(=O)Cc2cccc(CNC1=O)c2)NC(N)=N
OpenEye OEToolkits 2.0.7CC1C(=O)NCc2cccc(c2)CC(=O)NC(C(=O)NC(C(=O)NCCCCC(C(=O)N1)NC(=N)N)CCCCN)CCCCN

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SMILES CANONICAL

CACTVS 3.385C[C@H]1NC(=O)[C@@H](CCCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)Cc2cccc(CNC1=O)c2)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)Cc2cccc(c2)CNC(=O)[C@H](NC1=O)C)CCCCN)CCCCN

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InChI

InChI 1.03InChI=1S/C31H52N10O5/c1-20-27(43)37-19-22-10-8-9-21(17-22)18-26(42)39-24(12-3-6-15-33)30(46)40-23(11-2-5-14-32)28(44)36-16-7-4-13-25(29(45)38-20)41-31(34)35/h8-10,17,20,23-25H,2-7,11-16,18-19,32-33H2,1H3,(H,36,44)(H,37,43)(H,38,45)(H,39,42)(H,40,46)(H4,34,35,41)/t20-,23+,24+,25-/m1/s1

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InChIKey

InChI 1.03WUGZEUIQIOXIIV-AKAGGGOCSA-N

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PDB entries

Showing all 1 items

PDB-6kk6:
Crystal structure of Zika NS2B-NS3 protease with compound 16

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