B30

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

Created:	2006-03-27
Last modified:	2011-06-04

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2 entries where B30 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	40
Chiral Atom Count	0
Bond Count	41
Aromatic Bond Count	6

2D diagram of B30

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Chemical Component Summary
Name	{2,2'-[(2-{[4-(AMINOSULFONYL)BENZOYL]AMINO}ETHYL)IMINO]DIACETATO(2-)-KAPPAO}COPPER
Systematic Name (OpenEye OEToolkits)	N-[2-(4,8-dioxo-1,3-dioxa-6-aza-2$l^{2}-cupracyclooct-6-yl)ethyl]-4-sulfamoyl-benzamide
Formula	C₁₃ H₁₅ Cu N₃ O₇ S
Molecular Weight	420.885
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C1O[Cu]OC(=O)CN(C1)CCNC(=O)c2ccc(cc2)S(=O)(=O)N
SMILES	CACTVS	3.341	N[S](=O)(=O)c1ccc(cc1)C(=O)NCCN2CC(=O)O[Cu]OC(=O)C2
SMILES	OpenEye OEToolkits	1.5.0	c1cc(ccc1C(=O)NCCN2CC(=O)O[Cu]OC(=O)C2)S(=O)(=O)N
Canonical SMILES	CACTVS	3.341	N[S](=O)(=O)c1ccc(cc1)C(=O)NCCN2CC(=O)O[Cu]OC(=O)C2
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1cc(ccc1C(=O)NCCN2CC(=O)O[Cu]OC(=O)C2)S(=O)(=O)N
InChI	InChI	1.03	InChI=1S/C13H17N3O7S.Cu/c14-24(22,23)10-3-1-9(2-4-10)13(21)15-5-6-16(7-11(17)18)8-12(19)20;/h1-4H,5-8H2,(H,15,21)(H,17,18)(H,19,20)(H2,14,22,23);/q;+2/p-2
InChIKey	InChI	1.03	IZSCVVCMRVDVFM-UHFFFAOYSA-L

Related Resource References

Resource Name	Reference
PubChem	15978001, 11840924

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