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- ChemComp-8SW: ~{N}-[2-[[(2~{S})-2-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-3-[[... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8SW
NameName: ~{N}-[2-[[(2~{S})-2-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-3-[[(2~{S})-2-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-3-oxidanylidene-3-(prop-2-ynylamino)propyl]amino]-3-oxidanylidene-propyl] ...Name: ~{N}-[2-[[(2~{S})-2-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-3-[[(2~{S})-2-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-3-oxidanylidene-3-(prop-2-ynylamino)propyl]amino]-3-oxidanylidene-propyl]amino]-2-oxidanylidene-ethyl]-2,3-bis(oxidanyl)benzamide

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Chemical information

Composition
Formula: C32H32N6O12 / Number of atoms: 82 / Formula weight: 692.629 / Formal charge: 0
Others

5nc3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8SW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5NC3
History
Create componentMar 3, 2017
Initial releaseMar 21, 2018
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 3.385Oc1cccc(C(=O)NCC(=O)NC[CH](NC(=O)c2cccc(O)c2O)C(=O)NC[CH](NC(=O)c3cccc(O)c3O)C(=O)NCC#C)c1O
OpenEye OEToolkits 2.0.6C#CCNC(=O)C(CNC(=O)C(CNC(=O)CNC(=O)c1cccc(c1O)O)NC(=O)c2cccc(c2O)O)NC(=O)c3cccc(c3O)O

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SMILES CANONICAL

CACTVS 3.385Oc1cccc(C(=O)NCC(=O)NC[C@H](NC(=O)c2cccc(O)c2O)C(=O)NC[C@H](NC(=O)c3cccc(O)c3O)C(=O)NCC#C)c1O
OpenEye OEToolkits 2.0.6C#CCNC(=O)[C@H](CNC(=O)[C@H](CNC(=O)CNC(=O)c1cccc(c1O)O)NC(=O)c2cccc(c2O)O)NC(=O)c3cccc(c3O)O

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InChI

InChI 1.03InChI=1S/C32H32N6O12/c1-2-12-33-31(49)20(38-30(48)18-8-5-11-23(41)27(18)45)14-35-32(50)19(37-29(47)17-7-4-10-22(40)26(17)44)13-34-24(42)15-36-28(46)16-6-3-9-21(39)25(16)43/h1,3-11,19-20,39-41,43-45H,12-15H2,(H,33,49)(H,34,42)(H,35,50)(H,36,46)(H,37,47)(H,38,48)/t19-,20-/m0/s1

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InChIKey

InChI 1.03XJMZSRWAQFOMTB-PMACEKPBSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6~{N}-[2-[[(2~{S})-2-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-3-[[(2~{S})-2-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-3-oxidanylidene-3-(prop-2-ynylamino)propyl]amino]-3-oxidanylidene-propyl]amino]-2-oxidanylidene-ethyl]-2,3-bis(oxidanyl)benzamide

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PDB entries

Showing all 3 items

PDB-5nc3:
Crystal structure of the ferric enterobactin receptor (PfeA) from Pseudomonas aeruginosa in complex with the tris-catechol vector

PDB-6gi2:
Crystal structure of the ferric enterobactin esterase (pfeE) mutant(S157A) from Pseudomonas aeruginosa in complex with Tris-catechol vector

PDB-6gi5:
Crystal structure of the ferric enterobactin esterase (PfeE) from Pseudomonas aeruginosa in complex with the tris-catechol vector

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