Structural Complex
Chemical ID: JI6
IUPAC Name: (6~{S})-3-$l^{3}-oxidanyl-6-[(1~{R})-1-oxidanylethyl]-2,4-dioxa-7$l^{4}-aza-3$l^{4}-cupratricyclo[7.4.0.0^{3,7}]trideca-1(13),7,9,11-tetraen-5-one
Formal Charge: ?
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: c1ccccc1
InChI: InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H
InChI Key: UHOVQNZJYSORNB-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C11 H13 Cu N O5
Molecular weight: 302.771
Hydrogen Bond Acceptor: 5
Hydrogen Bond Donor: 1
Rotatable Bonds: 7
Heavy Atoms: 18
Systematic name
Program Version Descriptor
ACDLabs 14.52 aqua[(2S,3R)-3-hydroxy-2-({[2-(oxido-kappaO)phenyl]methylidene}amino-kappaN)butanoato-kappaO]copper
OpenEye OEToolkits 3.1.0.0 (6~{S})-3-$l^{3}-oxidanyl-6-[(1~{R})-1-oxidanylethyl]-2,4-dioxa-7$l^{4}-aza-3$l^{4}-cupratricyclo[7.4.0.0^{3,7}]trideca-1(13),7,9,11-tetraen-5-one
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 CC(O)C1C(=O)O[Cu]2([OH2])Oc3ccccc3C=N12
InChI InChI 1.06 InChI=1S/C11H13NO4.Cu.H2O/c1-7(13)10(11(15)16)12-6-8-4-2-3-5-9(8)14;;/h2-7,10,13-14H,1H3,(H,15,16);;1H2/q;+2;/p-2/b12-6+;;/t7-,10+;;/m1../s1
InChIKey InChI 1.06 SJRQWOLLVCIDFM-VYOMDZPOSA-L
SMILES_CANONICAL CACTVS 3.385 O.C[C@@H](O)[C@@H]1N=Cc2ccccc2O[Cu]OC1=O
SMILES CACTVS 3.385 O.C[CH](O)[CH]1N=Cc2ccccc2O[Cu]OC1=O
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 C[C@H]([C@H]1C(=O)O[Cu]2([N]1=Cc3ccccc3O2)[OH2])O
SMILES OpenEye OEToolkits 3.1.0.0 CC(C1C(=O)O[Cu]2([N]1=Cc3ccccc3O2)[OH2])O
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