PRD_000940
Summary
| Name: | D-PHE-PRO-D-ARG-D-THR DERIVED DIRECT THROMBIN INHIBITOR |
| Formula: | C24 H39 N8 O5 |
| Fomular weight: | 519.617 |
| Component type: | peptide-like |
| Polymer sequences: | DPN, PRO, DAR, DTH, NH2 |
| Non-polymer components: | |
| BIRD class: | Thrombin inhibitor |
| Represented as: | polymer |
| Families: | FAM_000360 |
| Program | Version | Name |
| ACDLabs | 12.01 | D-phenylalanyl-L-prolyl-N~5~-[amino(iminio)methyl]-D-ornithyl-D-threoninamide |
| OpenEye OEToolkits | 1.7.6 | [azanyl-[[(4R)-5-[[(2R,3S)-1-azanyl-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-4-[[(2S)-1-[(2R)-2-azanyl-3-phenyl-propanoyl]pyrrolidin-2-yl]carbonylamino]-5-oxidanylidene-pentyl]amino]methylidene]azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(C(=O)NC(C(=O)N)C(O)C)CCCNC(=[NH2+])\N)C2N(C(=O)C(N)Cc1ccccc1)CCC2 |
| InChI | InChI | 1.03 | InChI=1S/C24H38N8O5/c1-14(33)19(20(26)34)31-21(35)17(9-5-11-29-24(27)28)30-22(36)18-10-6-12-32(18)23(37)16(25)13-15-7-3-2-4-8-15/h2-4,7-8,14,16-19,33H,5-6,9-13,25H2,1H3,(H2,26,34)(H,30,36)(H,31,35)(H4,27,28,29)/p+1/t14-,16-,17-,18+,19-/m1/s1 |
| InChIKey | InChI | 1.03 | DQDTXGOXVWFJHV-RXABAKJHSA-O |
| SMILES_CANONICAL | CACTVS | 3.370 | C[C@@H](O)[C@@H](NC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc2ccccc2)C(N)=O |
| SMILES | CACTVS | 3.370 | C[CH](O)[CH](NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH]1CCCN1C(=O)[CH](N)Cc2ccccc2)C(N)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@@H]([C@H](C(=O)N)NC(=O)[C@@H](CCCNC(=[NH2+])N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc2ccccc2)N)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C(C(=O)N)NC(=O)C(CCCNC(=[NH2+])N)NC(=O)C1CCCN1C(=O)C(Cc2ccccc2)N)O |
