180
Summary
| Name: | 2-(S)-[N-(3-PYRIDYLSULFONYL)AMINO]-3-[[2-CARBONYL-5-[2-(PIPERIDIN-4-YL)ETHYL]-THIENO[2,3-B]THIOPHENEYL]AMINO]-PROPIONIC ACID |
| Synonyms: | MERCK L739758 |
| Formula: | C22 H26 N4 O5 S3 |
| Formal charge: | 0 |
| Formula weight: | 522.661 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 3-({[5-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-2-yl]carbonyl}amino)-N-(pyridin-3-ylsulfonyl)-D-alanine |
| OpenEye OEToolkits | 1.5.0 | (2R)-3-[[5-(2-piperidin-4-ylethyl)thieno[5,4-b]thiophen-2-yl]carbonylamino]-2-(pyridin-3-ylsulfonylamino)propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=S(=O)(c1cccnc1)NC(C(=O)O)CNC(=O)c2sc3sc(cc3c2)CCC4CCNCC4 |
| SMILES_CANONICAL | CACTVS | 3.341 | OC(=O)[C@@H](CNC(=O)c1sc2sc(CCC3CCNCC3)cc2c1)N[S](=O)(=O)c4cccnc4 |
| SMILES | CACTVS | 3.341 | OC(=O)[CH](CNC(=O)c1sc2sc(CCC3CCNCC3)cc2c1)N[S](=O)(=O)c4cccnc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(cnc1)S(=O)(=O)N[C@H](CNC(=O)c2cc3cc(sc3s2)CCC4CCNCC4)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(cnc1)S(=O)(=O)NC(CNC(=O)c2cc3cc(sc3s2)CCC4CCNCC4)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C22H26N4O5S3/c27-20(25-13-18(21(28)29)26-34(30,31)17-2-1-7-24-12-17)19-11-15-10-16(32-22(15)33-19)4-3-14-5-8-23-9-6-14/h1-2,7,10-12,14,18,23,26H,3-6,8-9,13H2,(H,25,27)(H,28,29)/t18-/m1/s1 |
| InChIKey | InChI | 1.03 | QDIFCBMBPLLNGR-GOSISDBHSA-N |
