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- ChemComp-F8W: 4-[4-[3-[[3,4-bis(oxidanyl)phenyl]carbonylamino]propylamino]butyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: F8W
NameName: 4-[4-[3-[[3,4-bis(oxidanyl)phenyl]carbonylamino]propylamino]butylamino]-2-[2-[4-[3-[[3,4-bis(oxidanyl)phenyl]carbonylamino]propylamino]butylamino]-2-oxidanylidene-ethyl]-2-oxidanyl-4-oxidanylidene-butanoic acid

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Chemical information

Composition
Formula: C34H50N6O11 / Number of atoms: 101 / Formula weight: 718.794 / Formal charge: 0
Others

6gr0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: F8W / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6GR0
History
Create componentJun 10, 2018
Initial releaseAug 15, 2018
External linksUniChem / ChemSpider / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / ZINC / 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 3.385OC(=O)C(O)(CC(=O)NCCCCNCCCNC(=O)c1ccc(O)c(O)c1)CC(=O)NCCCCNCCCNC(=O)c2ccc(O)c(O)c2
OpenEye OEToolkits 2.0.6c1cc(c(cc1C(=O)NCCCNCCCCNC(=O)CC(CC(=O)NCCCCNCCCNC(=O)c2ccc(c(c2)O)O)(C(=O)O)O)O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)C(O)(CC(=O)NCCCCNCCCNC(=O)c1ccc(O)c(O)c1)CC(=O)NCCCCNCCCNC(=O)c2ccc(O)c(O)c2
OpenEye OEToolkits 2.0.6c1cc(c(cc1C(=O)NCCCNCCCCNC(=O)CC(CC(=O)NCCCCNCCCNC(=O)c2ccc(c(c2)O)O)(C(=O)O)O)O)O

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InChI

InChI 1.03InChI=1S/C34H50N6O11/c41-25-9-7-23(19-27(25)43)31(47)39-17-5-13-35-11-1-3-15-37-29(45)21-34(51,33(49)50)22-30(46)38-16-4-2-12-36-14-6-18-40-32(48)24-8-10-26(42)28(44)20-24/h7-10,19-20,35-36,41-44,51H,1-6,11-18,21-22H2,(H,37,45)(H,38,46)(H,39,47)(H,40,48)(H,49,50)

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InChIKey

InChI 1.03GKIMOVAPSAVJHZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.64-[4-[3-[[3,4-bis(oxidanyl)phenyl]carbonylamino]propylamino]butylamino]-2-[2-[4-[3-[[3,4-bis(oxidanyl)phenyl]carbonylamino]propylamino]butylamino]-2-oxidanylidene-ethyl]-2-oxidanyl-4-oxidanylidene-butanoic acid

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PDB entries

Showing all 1 items

PDB-6gr0:
Petrobactin-binding engineered lipocalin in complex with gallium-petrobactin

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