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- ChemComp-DE0: 1-[(9~{R},16~{S},19~{S})-16,19-bis(4-azanylbutyl)-4,8,15,18,21-pe... -

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Basic information

EntryDatabase: PDB chemical components / ID: DE0
NameName: 1-[(9~{R},16~{S},19~{S})-16,19-bis(4-azanylbutyl)-4,8,15,18,21-pentakis(oxidanylidene)-3,7,14,17,20-pentazabicyclo[21.3.1]heptacosa-1(26),23(27),24-trien-9-yl]guanidine

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Chemical information

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

6kk4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DE0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6KK4
History
Create componentJul 30, 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 3.385NCCCC[CH]1NC(=O)Cc2cccc(CNC(=O)CCNC(=O)[CH](CCCCNC(=O)[CH](CCCCN)NC1=O)NC(N)=N)c2
OpenEye OEToolkits 2.0.7c1cc2cc(c1)CNC(=O)CCNC(=O)C(CCCCNC(=O)C(NC(=O)C(NC(=O)C2)CCCCN)CCCCN)NC(=N)N

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SMILES CANONICAL

CACTVS 3.385NCCCC[C@@H]1NC(=O)Cc2cccc(CNC(=O)CCNC(=O)[C@@H](CCCCNC(=O)[C@H](CCCCN)NC1=O)NC(N)=N)c2
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)CCNC1=O)CCCCN)CCCCN

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InChI

InChI 1.03InChI=1S/C31H52N10O5/c32-14-4-1-10-23-28(44)36-16-6-3-12-24(41-31(34)35)29(45)37-17-13-26(42)38-20-22-9-7-8-21(18-22)19-27(43)39-25(30(46)40-23)11-2-5-15-33/h7-9,18,23-25H,1-6,10-17,19-20,32-33H2,(H,36,44)(H,37,45)(H,38,42)(H,39,43)(H,40,46)(H4,34,35,41)/t23-,24+,25-/m0/s1

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InChIKey

InChI 1.03FOLKGZITMGKIDB-GVAUOCQISA-N

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PDB entries

Showing all 1 items

PDB-6kk4:
Crystal structure of Zika NS2B-NS3 protease with compound 9

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