S29/PRD_001100
N-(BENZYLSULFONYL)-D-ALANYL-N-(4-CARBAMIMIDOYLBENZYL)-L-PROLINAMIDE
| Created: | 2011-04-25 |
| Last modified: | 2011-06-04 |
S29/PRD_001100 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).
The representative PDB ID is 3RLY.
Find related ligands: |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 62 |
| Chiral Atom Count | 2 |
| Bond Count | 64 |
| Aromatic Bond Count | 12 |
Chemical Component Summary | |
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| Name | N-(BENZYLSULFONYL)-D-ALANYL-N-(4-CARBAMIMIDOYLBENZYL)-L-PROLINAMIDE |
| Systematic Name (OpenEye OEToolkits) | (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-2-[(phenylmethyl)sulfonylamino]propanoyl]pyrrolidine-2-carboxamide |
| Formula | C23 H29 N5 O4 S |
| Molecular Weight | 471.572 |
| Type | PEPTIDE-LIKE |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NCc1ccc(C(=[N@H])N)cc1)C3N(C(=O)C(NS(=O)(=O)Cc2ccccc2)C)CCC3 |
| SMILES | CACTVS | 3.370 | C[CH](N[S](=O)(=O)Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NCc3ccc(cc3)C(N)=N |
| SMILES | OpenEye OEToolkits | 1.7.2 | CC(C(=O)N1CCCC1C(=O)NCc2ccc(cc2)C(=N)N)NS(=O)(=O)Cc3ccccc3 |
| Canonical SMILES | CACTVS | 3.370 | C[C@@H](N[S](=O)(=O)Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCc3ccc(cc3)C(N)=N |
| Canonical SMILES | OpenEye OEToolkits | 1.7.2 | [H]/N=C(/c1ccc(cc1)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](C)NS(=O)(=O)Cc3ccccc3)\\N |
| InChI | InChI | 1.03 | InChI=1S/C23H29N5O4S/c1-16(27-33(31,32)15-18-6-3-2-4-7-18)23(30)28-13-5-8-20(28)22(29)26-14-17-9-11-19(12-10-17)21(24)25/h2-4,6-7,9-12,16,20,27H,5,8,13-15H2,1H3,(H3,24,25)(H,26,29)/t16-,20+/m1/s1 |
| InChIKey | InChI | 1.03 | RXILOHGFTAPEST-UZLBHIALSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| Pharos | CHEMBL2152431 |
| PubChem | 56947157 |
| ChEMBL | CHEMBL2152431 |
