0CB
Summary
| Name: | {[(7-carbamimidoylnaphthalen-2-yl)methyl][4-({1-[(1E)-ethanimidoyl]piperidin-4-yl}oxy)phenyl]sulfamoyl}acetic acid |
| Formula: | C27 H31 N5 O5 S |
| Formal charge: | 0 |
| Formula weight: | 537.631 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | {[(7-carbamimidoylnaphthalen-2-yl)methyl][4-({1-[(1E)-ethanimidoyl]piperidin-4-yl}oxy)phenyl]sulfamoyl}acetic acid |
| OpenEye OEToolkits | 1.7.6 | 2-[(7-carbamimidoylnaphthalen-2-yl)methyl-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)CS(=O)(=O)N(c2ccc(OC1CCN(C(=[N@H])C)CC1)cc2)Cc4cc3cc(C(=[N@H])N)ccc3cc4 |
| InChI | InChI | 1.03 | InChI=1S/C27H31N5O5S/c1-18(28)31-12-10-25(11-13-31)37-24-8-6-23(7-9-24)32(38(35,36)17-26(33)34)16-19-2-3-20-4-5-21(27(29)30)15-22(20)14-19/h2-9,14-15,25,28H,10-13,16-17H2,1H3,(H3,29,30)(H,33,34)/b28-18+ |
| InChIKey | InChI | 1.03 | NPBKHEMDWREFJJ-MTDXEUNCSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(=N)N1CCC(CC1)Oc2ccc(cc2)N(Cc3ccc4ccc(cc4c3)C(N)=N)[S](=O)(=O)CC(O)=O |
| SMILES | CACTVS | 3.370 | CC(=N)N1CCC(CC1)Oc2ccc(cc2)N(Cc3ccc4ccc(cc4c3)C(N)=N)[S](=O)(=O)CC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | [H]/N=C(\C)/N1CCC(CC1)Oc2ccc(cc2)N(Cc3ccc4ccc(cc4c3)/C(=N\[H])/N)S(=O)(=O)CC(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(=N)N1CCC(CC1)Oc2ccc(cc2)N(Cc3ccc4ccc(cc4c3)C(=N)N)S(=O)(=O)CC(=O)O |
