8DR
Summary
| Name: | (S)-2-(3-(benzo[c][1,2,5]thiadiazole-4-sulfonamido)thiophene-2-carboxamido)-5-guanidinopentanoic acid |
| Synonyms: | (2S)-2-[[3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)thiophen-2-yl]carbonylamino]-5-carbamimidamido-pentanoic acid |
| Formula: | C17 H19 N7 O5 S3 |
| Formal charge: | 0 |
| Formula weight: | 497.572 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 11.02 | N~2~-({3-[(2,1,3-benzothiadiazol-4-ylsulfonyl)amino]thiophen-2-yl}carbonyl)-L-arginine |
| OpenEye OEToolkits | 1.6.1 | (2S)-2-[[3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)thiophen-2-yl]carbonylamino]-5-carbamimidamido-pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 11.02 | O=C(O)C(NC(=O)c1sccc1NS(=O)(=O)c2cccc3nsnc23)CCCNC(=[N@H])N |
| SMILES_CANONICAL | CACTVS | 3.352 | NC(=N)NCCC[C@H](NC(=O)c1sccc1N[S](=O)(=O)c2cccc3nsnc23)C(O)=O |
| SMILES | CACTVS | 3.352 | NC(=N)NCCC[CH](NC(=O)c1sccc1N[S](=O)(=O)c2cccc3nsnc23)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | [H]/N=C(/N)\NCCC[C@@H](C(=O)O)NC(=O)c1c(ccs1)NS(=O)(=O)c2cccc3c2nsn3 |
| SMILES | OpenEye OEToolkits | 1.7.0 | c1cc2c(c(c1)S(=O)(=O)Nc3ccsc3C(=O)NC(CCCNC(=N)N)C(=O)O)nsn2 |
| InChI | InChI | 1.03 | InChI=1S/C17H19N7O5S3/c18-17(19)20-7-2-4-11(16(26)27)21-15(25)14-10(6-8-30-14)24-32(28,29)12-5-1-3-9-13(12)23-31-22-9/h1,3,5-6,8,11,24H,2,4,7H2,(H,21,25)(H,26,27)(H4,18,19,20)/t11-/m0/s1 |
| InChIKey | InChI | 1.03 | ZWWMEDURALZMEV-NSHDSACASA-N |
