PRD_000613
Summary
| Name: | N-(CARBOXYMETHYL)-3-CYCLOHEXYL-D-ALANYL-N-({5-[(E)-AMINO(IMINO)METHYL]THIEN-2-YL}METHYL)-L-PROLINAMIDE |
| Formula: | C22 H33 N5 O4 S |
| Formal charge: | 0 |
| Fomular weight: | 463.594 |
| Component type: | peptide-like |
| Polymer sequences: | 01N, PRO, 02D |
| Non-polymer components: | |
| BIRD class: | Thrombin Inhibitor |
| Represented as: | single molecule |
| Families: | FAM_001013 |
| Program | Version | Name |
| ACDLabs | 12.01 | N-(carboxymethyl)-3-cyclohexyl-D-alanyl-N-[(5-carbamimidoylthiophen-2-yl)methyl]-L-prolinamide |
| OpenEye OEToolkits | 1.7.0 | 2-[[(2R)-1-[(2S)-2-[(5-carbamimidoylthiophen-2-yl)methylcarbamoyl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxo-propan-2-yl]amino]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NCc1sc(cc1)C(=[N@H])N)C3N(C(=O)C(NCC(=O)O)CC2CCCCC2)CCC3 |
| InChI | InChI | 1.03 | InChI=1S/C22H33N5O4S/c23-20(24)18-9-8-15(32-18)12-26-21(30)17-7-4-10-27(17)22(31)16(25-13-19(28)29)11-14-5-2-1-3-6-14/h8-9,14,16-17,25H,1-7,10-13H2,(H3,23,24)(H,26,30)(H,28,29)/t16-,17+/m1/s1 |
| InChIKey | InChI | 1.03 | WWADFOUMUCMPEO-SJORKVTESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC(=N)c1sc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC3CCCCC3)NCC(O)=O)cc1 |
| SMILES | CACTVS | 3.385 | NC(=N)c1sc(CNC(=O)[CH]2CCCN2C(=O)[CH](CC3CCCCC3)NCC(O)=O)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.5 | [H]/N=C(/c1ccc(s1)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC3CCCCC3)NCC(=O)O)\N |
| SMILES | OpenEye OEToolkits | 1.7.5 | c1cc(sc1CNC(=O)C2CCCN2C(=O)C(CC3CCCCC3)NCC(=O)O)C(=N)N |
