S28/PRD_001087
N-(BENZYLSULFONYL)GLYCYL-N-(4-CARBAMIMIDOYLBENZYL)-L-PROLINAMIDE
| Created: | 2011-04-25 |
| Last modified: | 2011-06-04 |
S28/PRD_001087 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).
The representative PDB ID is 3RLW.
Find related ligands: |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 59 |
| Chiral Atom Count | 1 |
| Bond Count | 61 |
| Aromatic Bond Count | 12 |
Chemical Component Summary | |
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| Name | N-(BENZYLSULFONYL)GLYCYL-N-(4-CARBAMIMIDOYLBENZYL)-L-PROLINAMIDE |
| Systematic Name (OpenEye OEToolkits) | (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2-[(phenylmethyl)sulfonylamino]ethanoyl]pyrrolidine-2-carboxamide |
| Formula | C22 H27 N5 O4 S |
| Molecular Weight | 457.546 |
| Type | PEPTIDE-LIKE |
Chemical Descriptors | |||
|---|---|---|---|
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NCc1ccc(C(=[N@H])N)cc1)C3N(C(=O)CNS(=O)(=O)Cc2ccccc2)CCC3 |
| SMILES | CACTVS | 3.370 | NC(=N)c1ccc(CNC(=O)[CH]2CCCN2C(=O)CN[S](=O)(=O)Cc3ccccc3)cc1 |
| SMILES | OpenEye OEToolkits | 1.7.2 | c1ccc(cc1)CS(=O)(=O)NCC(=O)N2CCCC2C(=O)NCc3ccc(cc3)C(=N)N |
| Canonical SMILES | CACTVS | 3.370 | NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CN[S](=O)(=O)Cc3ccccc3)cc1 |
| Canonical SMILES | OpenEye OEToolkits | 1.7.2 | [H]/N=C(/c1ccc(cc1)CNC(=O)[C@@H]2CCCN2C(=O)CNS(=O)(=O)Cc3ccccc3)\\N |
| InChI | InChI | 1.03 | InChI=1S/C22H27N5O4S/c23-21(24)18-10-8-16(9-11-18)13-25-22(29)19-7-4-12-27(19)20(28)14-26-32(30,31)15-17-5-2-1-3-6-17/h1-3,5-6,8-11,19,26H,4,7,12-15H2,(H3,23,24)(H,25,29)/t19-/m0/s1 |
| InChIKey | InChI | 1.03 | CEBNOQRCTYYHRQ-IBGZPJMESA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| Pharos | CHEMBL2152430 |
| PubChem | 56947156 |
| ChEMBL | CHEMBL2152430 |
