B15

[2,2'-({4-[({2-[4-(AMINOSULFONYL)PHENYL]ETHYL}AMINO)CARBONYL]BENZYL}IMINO)DIACETATO(2-)-KAPPAO]COPPER

Created:	2006-02-02
Last modified:	2011-06-04

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1 entries where B15 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	53
Chiral Atom Count	0
Bond Count	55
Aromatic Bond Count	12

2D diagram of B15

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Chemical Component Summary
Name	[2,2'-({4-[({2-[4-(AMINOSULFONYL)PHENYL]ETHYL}AMINO)CARBONYL]BENZYL}IMINO)DIACETATO(2-)-KAPPAO]COPPER
Systematic Name (OpenEye OEToolkits)	4-[(4,8-dioxo-1,3-dioxa-6-aza-2$l^{2}-cupracyclooct-6-yl)methyl]-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
Formula	C₂₀ H₂₁ Cu N₃ O₇ S
Molecular Weight	511.008
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C1O[Cu]OC(=O)CN(C1)Cc3ccc(C(=O)NCCc2ccc(cc2)S(=O)(=O)N)cc3
SMILES	CACTVS	3.341	N[S](=O)(=O)c1ccc(CCNC(=O)c2ccc(CN3CC(=O)O[Cu]OC(=O)C3)cc2)cc1
SMILES	OpenEye OEToolkits	1.5.0	c1cc(ccc1CCNC(=O)c2ccc(cc2)CN3CC(=O)O[Cu]OC(=O)C3)S(=O)(=O)N
Canonical SMILES	CACTVS	3.341	N[S](=O)(=O)c1ccc(CCNC(=O)c2ccc(CN3CC(=O)O[Cu]OC(=O)C3)cc2)cc1
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1cc(ccc1CCNC(=O)c2ccc(cc2)CN3CC(=O)O[Cu]OC(=O)C3)S(=O)(=O)N
InChI	InChI	1.03	InChI=1S/C20H23N3O7S.Cu/c21-31(29,30)17-7-3-14(4-8-17)9-10-22-20(28)16-5-1-15(2-6-16)11-23(12-18(24)25)13-19(26)27;/h1-8H,9-13H2,(H,22,28)(H,24,25)(H,26,27)(H2,21,29,30);/q;+2/p-2
InChIKey	InChI	1.03	BUBSRKBUGUALLJ-UHFFFAOYSA-L

Related Resource References

Resource Name	Reference
PubChem	15977999, 11840921

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