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- ChemComp-4OL: N,N'-butane-1,4-diylbis[1-hydroxy-N-(3-{[(1-hydroxy-6-oxo-1,6-dih... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4OL
NameName: N,N'-butane-1,4-diylbis[1-hydroxy-N-(3-{[(1-hydroxy-6-oxo-1,6-dihydropyridin-2-yl)carbonyl]amino}propyl)-6-oxo-1,6-dihydropyridine-2-carboxamide]

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Chemical information

Composition
Formula: C34H38N8O12 / Number of atoms: 92 / Formula weight: 750.712 / Formal charge: 0
Others

4zhh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4OL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4ZHH
History
Create componentApr 28, 2015
Initial releaseAug 5, 2015
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 12.01C(=O)(C=1N(C(C=CC=1)=O)O)NCCCN(C(C2=CC=CC(=O)N2O)=O)CCCCN(C(=O)C=3N(C(C=CC=3)=O)O)CCCNC(=O)C4=CC=CC(N4O)=O
CACTVS 3.385ON1C(=O)C=CC=C1C(=O)NCCCN(CCCCN(CCCNC(=O)C2=CC=CC(=O)N2O)C(=O)C3=CC=CC(=O)N3O)C(=O)C4=CC=CC(=O)N4O
OpenEye OEToolkits 1.9.2C1=CC(=O)N(C(=C1)C(=O)NCCCN(CCCCN(CCCNC(=O)C2=CC=CC(=O)N2O)C(=O)C3=CC=CC(=O)N3O)C(=O)C4=CC=CC(=O)N4O)O

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SMILES CANONICAL

CACTVS 3.385ON1C(=O)C=CC=C1C(=O)NCCCN(CCCCN(CCCNC(=O)C2=CC=CC(=O)N2O)C(=O)C3=CC=CC(=O)N3O)C(=O)C4=CC=CC(=O)N4O
OpenEye OEToolkits 1.9.2C1=CC(=O)N(C(=C1)C(=O)NCCCN(CCCCN(CCCNC(=O)C2=CC=CC(=O)N2O)C(=O)C3=CC=CC(=O)N3O)C(=O)C4=CC=CC(=O)N4O)O

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InChI

InChI 1.03InChI=1S/C34H38N8O12/c43-27-13-3-9-23(39(27)51)31(47)35-17-7-21-37(33(49)25-11-5-15-29(45)41(25)53)19-1-2-20-38(34(50)26-12-6-16-30(46)42(26)54)22-8-18-36-32(48)24-10-4-14-28(44)40(24)52/h3-6,9-16,51-54H,1-2,7-8,17-22H2,(H,35,47)(H,36,48)

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InChIKey

InChI 1.03KUWKQASGHNTJAT-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N,N'-butane-1,4-diylbis[1-hydroxy-N-(3-{[(1-hydroxy-6-oxo-1,6-dihydropyridin-2-yl)carbonyl]amino}propyl)-6-oxo-1,6-dihydropyridine-2-carboxamide]
OpenEye OEToolkits 1.9.21-oxidanyl-6-oxidanylidene-N-[3-[(1-oxidanyl-6-oxidanylidene-pyridin-2-yl)carbonyl-[4-[(1-oxidanyl-6-oxidanylidene-pyridin-2-yl)carbonyl-[3-[(1-oxidanyl-6-oxidanylidene-pyridin-2-yl)carbonylamino]propyl]amino]butyl]amino]propyl]pyridine-2-carboxamide

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