PRD_000811
Summary
Name: | N-(methylsulfonyl)-D-phenylalanyl-N-[(1-carbamimidoylpiperidin-4-yl)methyl]-L-prolinamide |
Formula: | C22 H34 N6 O4 S |
Formal charge: | 0 |
Fomular weight: | 478.608 |
Component type: | NON-POLYMER |
Polymer sequences: | 03S, DPN, PRO, 03N |
Non-polymer components: | |
BIRD class: | Thrombin inhibitor |
Represented as: | single molecule |
Families: | FAM_001013 |
Program | Version | Name |
ACDLabs | 12.01 | N-(methylsulfonyl)-D-phenylalanyl-N-[(1-carbamimidoylpiperidin-4-yl)methyl]-L-prolinamide |
OpenEye OEToolkits | 1.7.2 | (2S)-N-[(1-carbamimidoylpiperidin-4-yl)methyl]-1-[(2R)-2-(methylsulfonylamino)-3-phenyl-propanoyl]pyrrolidine-2-carboxamide |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C(NCC1CCN(C(=[N@H])N)CC1)C3N(C(=O)C(NS(=O)(=O)C)Cc2ccccc2)CCC3 |
InChI | InChI | 1.03 | InChI=1S/C22H34N6O4S/c1-33(31,32)26-18(14-16-6-3-2-4-7-16)21(30)28-11-5-8-19(28)20(29)25-15-17-9-12-27(13-10-17)22(23)24/h2-4,6-7,17-19,26H,5,8-15H2,1H3,(H3,23,24)(H,25,29)/t18-,19+/m1/s1 |
InChIKey | InChI | 1.03 | UCVAQBJLJIKTFJ-MOPGFXCFSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | C[S](=O)(=O)N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCC3CCN(CC3)C(N)=N |
SMILES | CACTVS | 3.370 | C[S](=O)(=O)N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NCC3CCN(CC3)C(N)=N |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | [H]/N=C(\N)/N1CCC(CC1)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc3ccccc3)NS(=O)(=O)C |
SMILES | OpenEye OEToolkits | 1.7.2 | CS(=O)(=O)NC(Cc1ccccc1)C(=O)N2CCCC2C(=O)NCC3CCN(CC3)C(=N)N |