PRD_000623
Summary
| Name: | N-methyl-D-phenylalanyl-N-{(1S)-4-carbamimidamido-1-[(6-carboxy-1,3-benzothiazol-2-yl)carbonyl]butyl}-L-prolinamide |
| Synonyms: | RWJ-51438 |
| Formula: | C29 H35 N7 O5 S |
| Formal charge: | 0 |
| Fomular weight: | 593.697 |
| Component type: | peptide-like |
| Polymer sequences: | ZAE, PRO, AR2 |
| Non-polymer components: | |
| BIRD class: | Thrombin Inhibitor |
| Represented as: | single molecule |
| Families: | FAM_001013 |
| Program | Version | Name |
| ACDLabs | 12.01 | N-methyl-D-phenylalanyl-N-[(2S)-5-carbamimidamido-1-(6-carboxy-1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-L-prolinamide |
| OpenEye OEToolkits | 1.7.0 | 2-[(2S)-5-carbamimidamido-2-[[(2S)-1-[(2R)-2-(methylamino)-3-phenyl-propanoyl]pyrrolidin-2-yl]carbonylamino]pentanoyl]-1,3-benzothiazole-6-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(N1CCCC1C(=O)NC(C(=O)c2nc3ccc(cc3s2)C(=O)O)CCCNC(=[N@H])N)C(NC)Cc4ccccc4 |
| InChI | InChI | 1.03 | InChI=1S/C29H35N7O5S/c1-32-21(15-17-7-3-2-4-8-17)27(39)36-14-6-10-22(36)25(38)34-20(9-5-13-33-29(30)31)24(37)26-35-19-12-11-18(28(40)41)16-23(19)42-26/h2-4,7-8,11-12,16,20-22,32H,5-6,9-10,13-15H2,1H3,(H,34,38)(H,40,41)(H4,30,31,33)/t20-,21+,22-/m0/s1 |
| InChIKey | InChI | 1.03 | XNPQCHOSZVJBHP-BDTNDASRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(N)=N)C(=O)c3sc4cc(ccc4n3)C(O)=O |
| SMILES | CACTVS | 3.385 | CN[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)N[CH](CCCNC(N)=N)C(=O)c3sc4cc(ccc4n3)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.5 | [H]/N=C(\N)/NCCC[C@@H](C(=O)c1nc2ccc(cc2s1)C(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@@H](Cc4ccccc4)NC |
| SMILES | OpenEye OEToolkits | 1.7.5 | CNC(Cc1ccccc1)C(=O)N2CCCC2C(=O)NC(CCCNC(=N)N)C(=O)c3nc4ccc(cc4s3)C(=O)O |
