3KE

4-{[({3-[2-(4-methoxybenzyl)-2H-tetrazol-5-yl]phenyl}carbonyl)amino]methyl}benzoic acid

Created:	2009-10-29
Last modified:	2020-06-05

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1 entries where 3KE is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	54
Chiral Atom Count	0
Bond Count	57
Aromatic Bond Count	24

2D diagram of 3KE

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Chemical Component Summary
Name	4-{[({3-[2-(4-methoxybenzyl)-2H-tetrazol-5-yl]phenyl}carbonyl)amino]methyl}benzoic acid
Synonyms	4-((3-(2-(4-methoxybenzyl)-2H-tetrazol-5-yl)benzamido)methyl)benzoic acid
Systematic Name (OpenEye OEToolkits)	4-[[[3-[2-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrazol-5-yl]phenyl]carbonylamino]methyl]benzoic acid
Formula	C₂₄ H₂₁ N₅ O₄
Molecular Weight	443.455
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	11.02	O=C(O)c1ccc(cc1)CNC(=O)c4cccc(c2nn(nn2)Cc3ccc(OC)cc3)c4
SMILES	CACTVS	3.352	COc1ccc(Cn2nnc(n2)c3cccc(c3)C(=O)NCc4ccc(cc4)C(O)=O)cc1
SMILES	OpenEye OEToolkits	1.7.0	COc1ccc(cc1)Cn2nc(nn2)c3cccc(c3)C(=O)NCc4ccc(cc4)C(=O)O
Canonical SMILES	CACTVS	3.352	COc1ccc(Cn2nnc(n2)c3cccc(c3)C(=O)NCc4ccc(cc4)C(O)=O)cc1
Canonical SMILES	OpenEye OEToolkits	1.7.0	COc1ccc(cc1)Cn2nc(nn2)c3cccc(c3)C(=O)NCc4ccc(cc4)C(=O)O
InChI	InChI	1.03	InChI=1S/C24H21N5O4/c1-33-21-11-7-17(8-12-21)15-29-27-22(26-28-29)19-3-2-4-20(13-19)23(30)25-14-16-5-9-18(10-6-16)24(31)32/h2-13H,14-15H2,1H3,(H,25,30)(H,31,32)
InChIKey	InChI	1.03	VUTBCSIBPMXNCZ-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL603623
PubChem	11319396
ChEMBL	CHEMBL603623

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