NTX
Summary
| Name: | N-(trans-4-aminocyclohexyl)-3,5-bis[(3-carbamimidoylbenzyl)oxy]benzamide |
| Formula: | C29 H34 N6 O3 |
| Formal charge: | 0 |
| Formula weight: | 514.619 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-(trans-4-aminocyclohexyl)-3,5-bis[(3-carbamimidoylbenzyl)oxy]benzamide |
| OpenEye OEToolkits | 1.7.6 | N-(4-azanylcyclohexyl)-3,5-bis[(3-carbamimidoylphenyl)methoxy]benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC1CCC(N)CC1)c4cc(OCc2cccc(C(=[N@H])N)c2)cc(OCc3cccc(C(=[N@H])N)c3)c4 |
| InChI | InChI | 1.03 | InChI=1S/C29H34N6O3/c30-23-7-9-24(10-8-23)35-29(36)22-13-25(37-16-18-3-1-5-20(11-18)27(31)32)15-26(14-22)38-17-19-4-2-6-21(12-19)28(33)34/h1-6,11-15,23-24H,7-10,16-17,30H2,(H3,31,32)(H3,33,34)(H,35,36)/t23-,24- |
| InChIKey | InChI | 1.03 | UKPKEJBTCDGYRU-RQNOJGIXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@H]1CC[C@@H](CC1)NC(=O)c2cc(OCc3cccc(c3)C(N)=N)cc(OCc4cccc(c4)C(N)=N)c2 |
| SMILES | CACTVS | 3.385 | N[CH]1CC[CH](CC1)NC(=O)c2cc(OCc3cccc(c3)C(N)=N)cc(OCc4cccc(c4)C(N)=N)c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | [H]/N=C(\N)/c1cc(ccc1)COc2cc(cc(c2)C(=O)NC3CCC(CC3)N)OCc4cc(ccc4)/C(=N/[H])/N |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(cc(c1)C(=N)N)COc2cc(cc(c2)OCc3cccc(c3)C(=N)N)C(=O)NC4CCC(CC4)N |
