8RQ
Summary
| Name: | ~{N}4-[(4-chlorophenyl)methyl]-~{N}1-(cyclohexylmethyl)-~{N}4-cyclopentyl-~{N}1-[(~{Z})-4-[(~{E})-methyliminomethyl]-5-oxidanyl-hex-4-enyl]benzene-1,4-disulfonamide |
| Formula: | C33 H46 Cl N3 O5 S2 |
| Formal charge: | 0 |
| Formula weight: | 664.318 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | ~{N}4-[(4-chlorophenyl)methyl]-~{N}1-(cyclohexylmethyl)-~{N}4-cyclopentyl-~{N}1-[(~{Z})-4-[(~{E})-methyliminomethyl]-5-oxidanyl-hex-4-enyl]benzene-1,4-disulfonamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C33H46ClN3O5S2/c1-26(38)29(23-35-2)11-8-22-36(24-27-9-4-3-5-10-27)43(39,40)32-18-20-33(21-19-32)44(41,42)37(31-12-6-7-13-31)25-28-14-16-30(34)17-15-28/h14-21,23,27,31,38H,3-13,22,24-25H2,1-2H3/b29-26-,35-23+ |
| InChIKey | InChI | 1.03 | BJGXSIOLQNSMNV-ATLOAHSKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN=CC(/CCCN(CC1CCCCC1)[S](=O)(=O)c2ccc(cc2)[S](=O)(=O)N(Cc3ccc(Cl)cc3)C4CCCC4)=C(/C)O |
| SMILES | CACTVS | 3.385 | CN=CC(CCCN(CC1CCCCC1)[S](=O)(=O)c2ccc(cc2)[S](=O)(=O)N(Cc3ccc(Cl)cc3)C4CCCC4)=C(C)O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C/C(=C(\CCCN(CC1CCCCC1)S(=O)(=O)c2ccc(cc2)S(=O)(=O)N(Cc3ccc(cc3)Cl)C4CCCC4)/C=N/C)/O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(=C(CCCN(CC1CCCCC1)S(=O)(=O)c2ccc(cc2)S(=O)(=O)N(Cc3ccc(cc3)Cl)C4CCCC4)C=NC)O |
