PRD_002285
Summary
| Name: | N~2~-[(2S)-2-{[3-(6-chloro-1,3-benzothiazol-2-yl)-N-propanoyl-L-alanyl]amino}-2-cyclopentylacetyl]-N-[(4R)-3,4-dihydro-2H-1-benzopyran-4-yl]-N~6~,N~6~-dimethyl-L-lysinamide |
| Formula: | C37 H49 Cl N6 O5 S |
| Fomular weight: | 725.34 |
| Component type: | peptide-like |
| Polymer sequences: | PPI, CZS, 2KY, MLY, 1XY |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 12.01 | N~2~-[(2S)-2-{[3-(6-chloro-1,3-benzothiazol-2-yl)-N-propanoyl-L-alanyl]amino}-2-cyclopentylacetyl]-N-[(4R)-3,4-dihydro-2H-1-benzopyran-4-yl]-N~6~,N~6~-dimethyl-L-lysinamide |
| OpenEye OEToolkits | 2.0.6 | (2~{S})-2-[[(2~{S})-2-[[(2~{S})-3-(6-chloranyl-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-cyclopentyl-ethanoyl]amino]-~{N}-[(4~{R})-3,4-dihydro-2~{H}-chromen-4-yl]-6-(dimethylamino)hexanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(CC)(=O)NC(Cc2sc1cc(Cl)ccc1n2)C(=O)NC(C(NC(CCCCN(C)C)C(=O)NC3c4c(OCC3)cccc4)=O)C5CCCC5 |
| InChI | InChI | 1.06 | InChI=1S/C37H49ClN6O5S/c1-4-32(45)39-29(22-33-40-27-17-16-24(38)21-31(27)50-33)36(47)43-34(23-11-5-6-12-23)37(48)42-28(14-9-10-19-44(2)3)35(46)41-26-18-20-49-30-15-8-7-13-25(26)30/h7-8,13,15-17,21,23,26,28-29,34H,4-6,9-12,14,18-20,22H2,1-3H3,(H,39,45)(H,41,46)(H,42,48)(H,43,47)/t26-,28+,29+,34+/m1/s1 |
| InChIKey | InChI | 1.06 | YRMLECTXXSIJKH-NCCYANEESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC(=O)N[C@@H](Cc1sc2cc(Cl)ccc2n1)C(=O)N[C@@H](C3CCCC3)C(=O)N[C@@H](CCCCN(C)C)C(=O)N[C@@H]4CCOc5ccccc45 |
| SMILES | CACTVS | 3.385 | CCC(=O)N[CH](Cc1sc2cc(Cl)ccc2n1)C(=O)N[CH](C3CCCC3)C(=O)N[CH](CCCCN(C)C)C(=O)N[CH]4CCOc5ccccc45 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCC(=O)N[C@@H](Cc1nc2ccc(cc2s1)Cl)C(=O)N[C@@H](C3CCCC3)C(=O)N[C@@H](CCCCN(C)C)C(=O)N[C@@H]4CCOc5c4cccc5 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC(=O)NC(Cc1nc2ccc(cc2s1)Cl)C(=O)NC(C3CCCC3)C(=O)NC(CCCCN(C)C)C(=O)NC4CCOc5c4cccc5 |
