7KY
methyl 2-(2-{1-[(4-bromophenyl)methyl]-1H-imidazol-2-yl}ethyl)-3-chloro-4,6-dihydroxybenzoate
Created: | 2016-11-07 |
Last modified: | 2018-01-10 |
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Chemical Details | |
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Formal Charge | 0 |
Atom Count | 46 |
Chiral Atom Count | 0 |
Bond Count | 48 |
Aromatic Bond Count | 17 |
Chemical Component Summary | |
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Name | methyl 2-(2-{1-[(4-bromophenyl)methyl]-1H-imidazol-2-yl}ethyl)-3-chloro-4,6-dihydroxybenzoate |
Systematic Name (OpenEye OEToolkits) | methyl 2-[2-[1-[(4-bromophenyl)methyl]imidazol-2-yl]ethyl]-3-chloranyl-4,6-bis(oxidanyl)benzoate |
Formula | C20 H18 Br Cl N2 O4 |
Molecular Weight | 465.725 |
Type | NON-POLYMER |
Chemical Descriptors | |||
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Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | COC(=O)c1c(O)cc(O)c(c1CCc2nccn2Cc3ccc(Br)cc3)Cl |
SMILES | CACTVS | 3.385 | COC(=O)c1c(O)cc(O)c(Cl)c1CCc2nccn2Cc3ccc(Br)cc3 |
SMILES | OpenEye OEToolkits | 2.0.6 | COC(=O)c1c(cc(c(c1CCc2nccn2Cc3ccc(cc3)Br)Cl)O)O |
Canonical SMILES | CACTVS | 3.385 | COC(=O)c1c(O)cc(O)c(Cl)c1CCc2nccn2Cc3ccc(Br)cc3 |
Canonical SMILES | OpenEye OEToolkits | 2.0.6 | COC(=O)c1c(cc(c(c1CCc2nccn2Cc3ccc(cc3)Br)Cl)O)O |
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 |
Related Resource References
Resource Name | Reference |
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Pharos | CHEMBL3805621 |
PubChem | 127049159 |
ChEMBL | CHEMBL3805621 |