0BL
Summary
| Name: | (2~{S},3~{S})-~{N}-[(5-carbamimidoyl-3-phenyl-thiophen-2-yl)methyl]-3-methyl-2,3-dihydro-1-benzofuran-2-carboxamide |
| Formula: | C22 H21 N3 O2 S |
| Formal charge: | 0 |
| Formula weight: | 391.486 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S},3~{S})-~{N}-[(5-carbamimidoyl-3-phenyl-thiophen-2-yl)methyl]-3-methyl-2,3-dihydro-1-benzofuran-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C22H21N3O2S/c1-13-15-9-5-6-10-17(15)27-20(13)22(26)25-12-19-16(11-18(28-19)21(23)24)14-7-3-2-4-8-14/h2-11,13,20H,12H2,1H3,(H3,23,24)(H,25,26)/t13-,20-/m0/s1 |
| InChIKey | InChI | 1.03 | QERFBMVUQIBGIZ-RBZFPXEDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1[C@H](Oc2ccccc12)C(=O)NCc3sc(cc3c4ccccc4)C(N)=N |
| SMILES | CACTVS | 3.385 | C[CH]1[CH](Oc2ccccc12)C(=O)NCc3sc(cc3c4ccccc4)C(N)=N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [H]/N=C(/c1cc(c(s1)CNC(=O)[C@@H]2[C@H](c3ccccc3O2)C)c4ccccc4)\N |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1c2ccccc2OC1C(=O)NCc3c(cc(s3)C(=N)N)c4ccccc4 |
