PRD_000587
Summary
Name: | (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclohexylamino)ethanoyl)pyrrolidine-2-carboxamide |
Synonyms: | (2S)-1-[cyclohexylamino)acetyl-N-{4-[amino(imino)methyl]benzyl}pyrrolidine-2-carboxamide |
Formula: | C21 H31 N5 O2 |
Formal charge: | 0 |
Fomular weight: | 385.503 |
Component type: | peptide-like |
Polymer sequences: | M30, PRO, 00S |
Non-polymer components: | |
BIRD class: | Thrombin Inhibitor |
Represented as: | single molecule |
Families: | FAM_001013 |
Program | Version | Name |
ACDLabs | 12.01 | N-cyclohexylglycyl-N-(4-carbamimidoylbenzyl)-L-prolinamide |
OpenEye OEToolkits | 1.7.0 | (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2-(cyclohexylamino)ethanoyl]pyrrolidine-2-carboxamide |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C(NCc1ccc(C(=[N@H])N)cc1)C3N(C(=O)CNC2CCCCC2)CCC3 |
InChI | InChI | 1.03 | InChI=1S/C21H31N5O2/c22-20(23)16-10-8-15(9-11-16)13-25-21(28)18-7-4-12-26(18)19(27)14-24-17-5-2-1-3-6-17/h8-11,17-18,24H,1-7,12-14H2,(H3,22,23)(H,25,28)/t18-/m0/s1 |
InChIKey | InChI | 1.03 | RYKFVFFOIYLADT-SFHVURJKSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CNC3CCCCC3)cc1 |
SMILES | CACTVS | 3.385 | NC(=N)c1ccc(CNC(=O)[CH]2CCCN2C(=O)CNC3CCCCC3)cc1 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.5 | [H]/N=C(/c1ccc(cc1)CNC(=O)[C@@H]2CCCN2C(=O)CNC3CCCCC3)\N |
SMILES | OpenEye OEToolkits | 1.7.5 | c1cc(ccc1CNC(=O)C2CCCN2C(=O)CNC3CCCCC3)C(=N)N |