PRD_000322
Summary
| Name: | amino({(4S)-4-[({(3S)-3-[(benzylsulfonyl)amino]-2-oxopiperidin-1-yl}acetyl)amino]-5-oxopentyl}amino)methaniminium |
| Synonyms: | CVS1578 |
| Formula: | C20 H31 N6 O5 S |
| Formal charge: | 1 |
| Fomular weight: | 467.562 |
| Component type: | peptide-like |
| Polymer sequences: | PMS, NVA, GLY, RGL |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | single molecule |
| Families: | FAM_000191 |
| Program | Version | Name |
| ACDLabs | 12.01 | amino({(4S)-4-[({(3S)-3-[(benzylsulfonyl)amino]-2-oxopiperidin-1-yl}acetyl)amino]-5-oxopentyl}amino)methaniminium |
| OpenEye OEToolkits | 1.7.0 | [azanyl-[[(4S)-5-oxo-4-[2-[(3S)-2-oxo-3-(phenylmethylsulfonylamino)piperidin-1-yl]ethanoylamino]pentyl]amino]methylidene]azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(C=O)CCCNC(=[NH2+])\\N)CN2C(=O)C(NS(=O)(=O)Cc1ccccc1)CCC2 |
| InChI | InChI | 1.03 | InChI=1S/C20H30N6O5S/c21-20(22)23-10-4-8-16(13-27)24-18(28)12-26-11-5-9-17(19(26)29)25-32(30,31)14-15-6-2-1-3-7-15/h1-3,6-7,13,16-17,25H,4-5,8-12,14H2,(H,24,28)(H4,21,22,23)/p+1/t16-,17-/m0/s1 |
| InChIKey | InChI | 1.03 | WZYFZDIYCCGIQM-IRXDYDNUSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | NC(=[NH2+])NCCC[C@H](NC(=O)CN1CCC[C@H](N[S](=O)(=O)Cc2ccccc2)C1=O)C=O |
| SMILES | CACTVS | 3.385 | NC(=[NH2+])NCCC[CH](NC(=O)CN1CCC[CH](N[S](=O)(=O)Cc2ccccc2)C1=O)C=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.5 | c1ccc(cc1)CS(=O)(=O)N[C@H]2CCCN(C2=O)CC(=O)N[C@@H](CCCNC(=[NH2+])N)C=O |
| SMILES | OpenEye OEToolkits | 1.7.5 | c1ccc(cc1)CS(=O)(=O)NC2CCCN(C2=O)CC(=O)NC(CCCNC(=[NH2+])N)C=O |
