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Summary Geometry Related PDB entries

7KY

Summary

Name:	methyl 2-(2-{1-[(4-bromophenyl)methyl]-1H-imidazol-2-yl}ethyl)-3-chloro-4,6-dihydroxybenzoate
Formula:	C20 H18 Br Cl N2 O4
Formal charge:	0
Formula weight:	465.725 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	methyl 2-(2-{1-[(4-bromophenyl)methyl]-1H-imidazol-2-yl}ethyl)-3-chloro-4,6-dihydroxybenzoate
OpenEye OEToolkits	2.0.6	methyl 2-[2-[1-[(4-bromophenyl)methyl]imidazol-2-yl]ethyl]-3-chloranyl-4,6-bis(oxidanyl)benzoate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	COC(=O)c1c(O)cc(O)c(c1CCc2nccn2Cc3ccc(Br)cc3)Cl
InChI	InChI	1.03	InChI=1S/C20H18BrClN2O4/c1-28-20(27)18-14(19(22)16(26)10-15(18)25)6-7-17-23-8-9-24(17)11-12-2-4-13(21)5-3-12/h2-5,8-10,25-26H,6-7,11H2,1H3
InChIKey	InChI	1.03	FHDUIAYTJZAXNW-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COC(=O)c1c(O)cc(O)c(Cl)c1CCc2nccn2Cc3ccc(Br)cc3
SMILES	CACTVS	3.385	COC(=O)c1c(O)cc(O)c(Cl)c1CCc2nccn2Cc3ccc(Br)cc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	COC(=O)c1c(cc(c(c1CCc2nccn2Cc3ccc(cc3)Br)Cl)O)O
SMILES	OpenEye OEToolkits	2.0.6	COC(=O)c1c(cc(c(c1CCc2nccn2Cc3ccc(cc3)Br)Cl)O)O

223790

数据于2024-08-14公开中

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