34P/PRD_000612
N-(carboxymethyl)-3-cyclohexyl-D-alanyl-N-({4-[(E)-amino(imino)methyl]-1,3-thiazol-2-yl}methyl)-L-prolinamide
| Created: | 2006-01-06 |
| Last modified: | 2012-01-05 |
34P/PRD_000612 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).
The representative PDB ID is 2FEQ.
Find related ligands: |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 64 |
| Chiral Atom Count | 2 |
| Bond Count | 66 |
| Aromatic Bond Count | 5 |
Chemical Component Summary | |
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| Name | N-(carboxymethyl)-3-cyclohexyl-D-alanyl-N-({4-[(E)-amino(imino)methyl]-1,3-thiazol-2-yl}methyl)-L-prolinamide |
| Systematic Name (OpenEye OEToolkits) | 2-[[(2R)-1-[(2S)-2-[(4-carbamimidoyl-1,3-thiazol-2-yl)methylcarbamoyl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxo-propan-2-yl]amino]ethanoic acid |
| Formula | C21 H32 N6 O4 S |
| Molecular Weight | 464.582 |
| Type | PEPTIDE-LIKE |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NCc1nc(cs1)C(=[N@H])N)C3N(C(=O)C(NCC(=O)O)CC2CCCCC2)CCC3 |
| SMILES | CACTVS | 3.385 | NC(=N)c1csc(CNC(=O)[CH]2CCCN2C(=O)[CH](CC3CCCCC3)NCC(O)=O)n1 |
| SMILES | OpenEye OEToolkits | 1.7.5 | c1c(nc(s1)CNC(=O)C2CCCN2C(=O)C(CC3CCCCC3)NCC(=O)O)C(=N)N |
| Canonical SMILES | CACTVS | 3.385 | NC(=N)c1csc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC3CCCCC3)NCC(O)=O)n1 |
| Canonical SMILES | OpenEye OEToolkits | 1.7.5 | [H]/N=C(/c1csc(n1)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC3CCCCC3)NCC(=O)O)\N |
| InChI | InChI | 1.03 | InChI=1S/C21H32N6O4S/c22-19(23)15-12-32-17(26-15)10-25-20(30)16-7-4-8-27(16)21(31)14(24-11-18(28)29)9-13-5-2-1-3-6-13/h12-14,16,24H,1-11H2,(H3,22,23)(H,25,30)(H,28,29)/t14-,16+/m1/s1 |
| InChIKey | InChI | 1.03 | MIEXIWNUQBMNML-ZBFHGGJFSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 9547930 |
