771

4-(4-BENZYLOXY-2-METHANESULFONYLAMINO-5-METHOXY-BENZYLAMINO)-BENZAMIDINE

Created:	2004-06-15
Last modified:	2011-06-04

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1 entries where 771 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	58
Chiral Atom Count	0
Bond Count	60
Aromatic Bond Count	18

2D diagram of 771

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Chemical Component Summary
Name	4-(4-BENZYLOXY-2-METHANESULFONYLAMINO-5-METHOXY-BENZYLAMINO)-BENZAMIDINE
Systematic Name (OpenEye OEToolkits)	4-[[5-methoxy-2-(methylsulfonylamino)-4-phenylmethoxy-phenyl]methylamino]benzenecarboximidamide
Formula	C₂₃ H₂₆ N₄ O₄ S
Molecular Weight	454.542
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=S(=O)(Nc2cc(OCc1ccccc1)c(OC)cc2CNc3ccc(C(=[N@H])N)cc3)C
SMILES	CACTVS	3.341	COc1cc(CNc2ccc(cc2)C(N)=N)c(N[S](C)(=O)=O)cc1OCc3ccccc3
SMILES	OpenEye OEToolkits	1.5.0	COc1cc(c(cc1OCc2ccccc2)NS(=O)(=O)C)CNc3ccc(cc3)C(=N)N
Canonical SMILES	CACTVS	3.341	COc1cc(CNc2ccc(cc2)C(N)=N)c(N[S](C)(=O)=O)cc1OCc3ccccc3
Canonical SMILES	OpenEye OEToolkits	1.5.0	COc1cc(c(cc1OCc2ccccc2)NS(=O)(=O)C)CNc3ccc(cc3)C(=N)N
InChI	InChI	1.03	InChI=1S/C23H26N4O4S/c1-30-21-12-18(14-26-19-10-8-17(9-11-19)23(24)25)20(27-32(2,28)29)13-22(21)31-15-16-6-4-3-5-7-16/h3-13,26-27H,14-15H2,1-2H3,(H3,24,25)
InChIKey	InChI	1.03	CRFICMUDNBIMKL-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL180105
PubChem	449091
ChEMBL	CHEMBL180105

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.