PR1
Summary
| Name: | 4-HYDROXY-3-[2-OXO-3-(THIENO[3,2-B]PYRIDINE-2-SULFONYLAMINO)-PYRROLIDIN-1-YLMETHYL]-BENZAMIDINE |
| Synonyms: | RPR131247 |
| Formula: | C19 H19 N5 O4 S2 |
| Formal charge: | 0 |
| Formula weight: | 445.515 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 4-hydroxy-3-({(3S)-2-oxo-3-[(thieno[3,2-b]pyridin-2-ylsulfonyl)amino]pyrrolidin-1-yl}methyl)benzenecarboximidamide |
| OpenEye OEToolkits | 1.5.0 | 4-hydroxy-3-[[(3S)-2-oxo-3-(thieno[4,5-b]pyridin-2-ylsulfonylamino)pyrrolidin-1-yl]methyl]benzenecarboximidamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C2N(Cc1cc(C(=[N@H])N)ccc1O)CCC2NS(=O)(=O)c4sc3cccnc3c4 |
| SMILES_CANONICAL | CACTVS | 3.341 | NC(=N)c1ccc(O)c(CN2CC[C@H](N[S](=O)(=O)c3sc4cccnc4c3)C2=O)c1 |
| SMILES | CACTVS | 3.341 | NC(=N)c1ccc(O)c(CN2CC[CH](N[S](=O)(=O)c3sc4cccnc4c3)C2=O)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc2c(cc(s2)S(=O)(=O)N[C@H]3CCN(C3=O)Cc4cc(ccc4O)C(=N)N)nc1 |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1cc2c(cc(s2)S(=O)(=O)NC3CCN(C3=O)Cc4cc(ccc4O)C(=N)N)nc1 |
| InChI | InChI | 1.03 | InChI=1S/C19H19N5O4S2/c20-18(21)11-3-4-15(25)12(8-11)10-24-7-5-13(19(24)26)23-30(27,28)17-9-14-16(29-17)2-1-6-22-14/h1-4,6,8-9,13,23,25H,5,7,10H2,(H3,20,21)/t13-/m0/s1 |
| InChIKey | InChI | 1.03 | PQJGWYQPOHCEDO-ZDUSSCGKSA-N |
