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Summary Geometry Related PDB entries

3KE

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
Formula:	C24 H21 N5 O4
Formal charge:	0
Formula weight:	443.455 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	11.02	4-{[({3-[2-(4-methoxybenzyl)-2H-tetrazol-5-yl]phenyl}carbonyl)amino]methyl}benzoic acid
OpenEye OEToolkits	1.6.1	4-[[[3-[2-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrazol-5-yl]phenyl]carbonylamino]methyl]benzoic acid

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_CANONICAL	CACTVS	3.352	COc1ccc(Cn2nnc(n2)c3cccc(c3)C(=O)NCc4ccc(cc4)C(O)=O)cc1
SMILES	CACTVS	3.352	COc1ccc(Cn2nnc(n2)c3cccc(c3)C(=O)NCc4ccc(cc4)C(O)=O)cc1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	COc1ccc(cc1)Cn2nc(nn2)c3cccc(c3)C(=O)NCc4ccc(cc4)C(=O)O
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

222624

數據於2024-07-17公開中

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