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- ChemComp-6L0: (8E)-6,17,28-trihydroxy-1,6,12,17,23,28-hexaazacyclotritriacont-8... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6L0
NameName: (8E)-6,17,28-trihydroxy-1,6,12,17,23,28-hexaazacyclotritriacont-8-ene-2,5,13,16,24,27-hexone

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Chemical information

Composition
Formula: C27H46N6O9 / Number of atoms: 88 / Formula weight: 598.689 / Formal charge: 0
Others

5jj5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6L0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5JJ5
History
Create componentApr 25, 2016
Initial releaseMay 4, 2016
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

ACDLabs 12.01C1CC(NCCCCCN(C(CCC(=O)NCCC=CCN(C(CCC(=O)NCCCCCN(C1=O)O)=O)O)=O)O)=O
CACTVS 3.385ON1CCCCCNC(=O)CCC(=O)N(O)CC=CCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC1=O
OpenEye OEToolkits 2.0.4C1CCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CC=CCCNC(=O)CCC(=O)N(CC1)O)O)O

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SMILES CANONICAL

CACTVS 3.385ON1CCCCCNC(=O)CCC(=O)N(O)C\C=C\CCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC1=O
OpenEye OEToolkits 2.0.4C1CCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(C/C=C/CCNC(=O)CCC(=O)N(CC1)O)O)O

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InChI

InChI 1.03InChI=1S/C27H46N6O9/c34-22-10-14-26(38)32(41)20-8-3-6-18-30-24(36)12-15-27(39)33(42)21-9-2-5-17-29-23(35)11-13-25(37)31(40)19-7-1-4-16-28-22/h1,7,40-42H,2-6,8-21H2,(H,28,34)(H,29,35)(H,30,36)/b7-1+

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InChIKey

InChI 1.03SHTNNSLDUIEFSM-LREOWRDNSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(8E)-6,17,28-trihydroxy-1,6,12,17,23,28-hexaazacyclotritriacont-8-ene-2,5,13,16,24,27-hexone
OpenEye OEToolkits 2.0.4(31~{E})-1,12,23-tris(oxidanyl)-1,6,12,17,23,28-hexazacyclotritriacont-31-ene-2,5,13,16,24,27-hexone

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PDB entries

Showing all 5 items

PDB-5jj5:
Crystal structure of iron uptake ABC transporter substrate-binding protein PiaA from Streptococcus pneumoniae Canada MDR_19A bound to hydroxymate siderophore ferrioxamine E and iron(III)

PDB-6z8a:
Outer membrane FoxA in complex with nocardamine

PDB-8xf7:
High-resolution structure of the siderophore periplasmic binding protein FtsB from Streptococcus pyogenes with ferrioxamine E bound

PDB-8xfa:
Structure of the siderophore periplasmic binding protein FtsB mutant Y137A from Streptococcus pyogenes with ferrioxamine E bound

PDB-8xfi:
High-resolution structure of the siderophore periplasmic binding protein FtsB from Streptococcus pyogenes with ferrioxamine E bound (crystal form 2)

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