PRD_000600
Summary
| Name: | D-phenylalanyl-N-{4-[amino(iminio)methyl]benzyl}-L-prolinamide |
| Formula: | C22 H28 N5 O2 |
| Formal charge: | 1 |
| Fomular weight: | 394.49 |
| Component type: | peptide-like |
| Polymer sequences: | DPN, PRO, 00S |
| Non-polymer components: | |
| BIRD class: | Thrombin Inhibitor |
| Represented as: | single molecule |
| Families: | FAM_001013 |
| Program | Version | Name |
| ACDLabs | 12.01 | D-phenylalanyl-N-{4-[amino(iminio)methyl]benzyl}-L-prolinamide |
| OpenEye OEToolkits | 1.7.0 | [azanyl-[4-[[[(2S)-1-[(2R)-2-azanyl-3-phenyl-propanoyl]pyrrolidin-2-yl]carbonylamino]methyl]phenyl]methylidene]azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NCc1ccc(C(=[NH2+])\\N)cc1)C3N(C(=O)C(N)Cc2ccccc2)CCC3 |
| InChI | InChI | 1.03 | InChI=1S/C22H27N5O2/c23-18(13-15-5-2-1-3-6-15)22(29)27-12-4-7-19(27)21(28)26-14-16-8-10-17(11-9-16)20(24)25/h1-3,5-6,8-11,18-19H,4,7,12-14,23H2,(H3,24,25)(H,26,28)/p+1/t18-,19+/m1/s1 |
| InChIKey | InChI | 1.03 | VZFTWWJAUZOJDH-MOPGFXCFSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCc3ccc(cc3)C(N)=[NH2+] |
| SMILES | CACTVS | 3.385 | N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NCc3ccc(cc3)C(N)=[NH2+] |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.5 | c1ccc(cc1)C[C@H](C(=O)N2CCC[C@H]2C(=O)NCc3ccc(cc3)C(=[NH2+])N)N |
| SMILES | OpenEye OEToolkits | 1.7.5 | c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NCc3ccc(cc3)C(=[NH2+])N)N |
