PRD_001093
Summary
| Name: | D-phenylalanyl-L-prolyl-N~5~-[amino(iminio)methyl]-D-ornithyl-L-isoleucinamide |
| Formula: | C26 H43 N8 O4 |
| Fomular weight: | 531.671 |
| Component type: | peptide-like |
| Polymer sequences: | DPN, PRO, DAR, ILE, 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-L-isoleucinamide |
| OpenEye OEToolkits | 1.7.6 | [azanyl-[[(4R)-5-[[(2S,3S)-1-azanyl-3-methyl-1-oxidanylidene-pentan-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(C)CC)CCCNC(=[NH2+])\N)C2N(C(=O)C(N)Cc1ccccc1)CCC2 |
| InChI | InChI | 1.03 | InChI=1S/C26H42N8O4/c1-3-16(2)21(22(28)35)33-23(36)19(11-7-13-31-26(29)30)32-24(37)20-12-8-14-34(20)25(38)18(27)15-17-9-5-4-6-10-17/h4-6,9-10,16,18-21H,3,7-8,11-15,27H2,1-2H3,(H2,28,35)(H,32,37)(H,33,36)(H4,29,30,31)/p+1/t16-,18+,19+,20-,21-/m0/s1 |
| InChIKey | InChI | 1.03 | VPNBFWCPRFMOSM-MYGYKHERSA-O |
| SMILES_CANONICAL | CACTVS | 3.370 | CC[C@H](C)[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 | CC[CH](C)[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 | CC[C@H](C)[C@@H](C(=O)N)NC(=O)[C@@H](CCCNC(=[NH2+])N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc2ccccc2)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCC(C)C(C(=O)N)NC(=O)C(CCCNC(=[NH2+])N)NC(=O)C1CCCN1C(=O)C(Cc2ccccc2)N |
