4BJ
N-{6-[3-(benzyloxy)phenoxy]-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl}-3,4-dimethoxybenzenesulfonamide
Created: | 2015-02-25 |
Last modified: | 2015-06-24 |
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Chemical Details | |
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Formal Charge | 0 |
Atom Count | 70 |
Chiral Atom Count | 0 |
Bond Count | 74 |
Aromatic Bond Count | 24 |
Chemical Component Summary | |
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Name | N-{6-[3-(benzyloxy)phenoxy]-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl}-3,4-dimethoxybenzenesulfonamide |
Systematic Name (OpenEye OEToolkits) | N-[1,3-dimethyl-2-oxidanylidene-6-(3-phenylmethoxyphenoxy)benzimidazol-5-yl]-3,4-dimethoxy-benzenesulfonamide |
Formula | C30 H29 N3 O7 S |
Molecular Weight | 575.632 |
Type | NON-POLYMER |
Chemical Descriptors | |||
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Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=S(=O)(c1cc(OC)c(OC)cc1)Nc4cc5c(cc4Oc3cccc(OCc2ccccc2)c3)N(C(=O)N5C)C |
SMILES | CACTVS | 3.385 | COc1ccc(cc1OC)[S](=O)(=O)Nc2cc3N(C)C(=O)N(C)c3cc2Oc4cccc(OCc5ccccc5)c4 |
SMILES | OpenEye OEToolkits | 1.9.2 | CN1c2cc(c(cc2N(C1=O)C)Oc3cccc(c3)OCc4ccccc4)NS(=O)(=O)c5ccc(c(c5)OC)OC |
Canonical SMILES | CACTVS | 3.385 | COc1ccc(cc1OC)[S](=O)(=O)Nc2cc3N(C)C(=O)N(C)c3cc2Oc4cccc(OCc5ccccc5)c4 |
Canonical SMILES | OpenEye OEToolkits | 1.9.2 | CN1c2cc(c(cc2N(C1=O)C)Oc3cccc(c3)OCc4ccccc4)NS(=O)(=O)c5ccc(c(c5)OC)OC |
InChI | InChI | 1.03 | InChI=1S/C30H29N3O7S/c1-32-25-17-24(31-41(35,36)23-13-14-27(37-3)29(16-23)38-4)28(18-26(25)33(2)30(32)34)40-22-12-8-11-21(15-22)39-19-20-9-6-5-7-10-20/h5-18,31H,19H2,1-4H3 |
InChIKey | InChI | 1.03 | OVQRUFSHJHJYMA-UHFFFAOYSA-N |
Related Resource References
Resource Name | Reference |
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Pharos | CHEMBL3775263 |
PubChem | 91808036 |
ChEMBL | CHEMBL3775263 |