PRD_002282
Summary
| Name: | (3S,6S,9S,15aR)-6,9-dibenzyl-3-{6,6-dihydroxy-6-[(2S)-oxiran-2-yl]hexyl}octahydro-2H-pyrido[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10(3H,12H)-tetrone |
| Formula: | C34 H44 N4 O7 |
| Fomular weight: | 620.736 |
| Component type: | peptide-like |
| Polymer sequences: | PHE, PHE, CPI, 5OM |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 12.01 | (3S,6S,9S,15aR)-6,9-dibenzyl-3-{6,6-dihydroxy-6-[(2S)-oxiran-2-yl]hexyl}octahydro-2H-pyrido[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10(3H,12H)-tetrone |
| OpenEye OEToolkits | 2.0.6 | (3~{S},6~{S},9~{S},12~{R})-9-[6,6-bis(oxidanyl)-6-[(2~{S})-oxiran-2-yl]hexyl]-3,6-bis(phenylmethyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N3C(C(=O)NC(C(=O)N1CCCCC1C(=O)NC(CCCCCC(O)(O)C2OC2)C3=O)Cc4ccccc4)Cc5ccccc5 |
| InChI | InChI | 1.06 | InChI=1S/C34H44N4O7/c39-30-25(16-8-3-10-18-34(43,44)29-22-45-29)35-32(41)28-17-9-11-19-38(28)33(42)27(21-24-14-6-2-7-15-24)37-31(40)26(36-30)20-23-12-4-1-5-13-23/h1-2,4-7,12-15,25-29,43-44H,3,8-11,16-22H2,(H,35,41)(H,36,39)(H,37,40)/t25-,26-,27-,28+,29-/m0/s1 |
| InChIKey | InChI | 1.06 | IQEGEIYGULTIMD-CNXZJCAJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(O)(CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc4ccccc4)NC1=O)[C@@H]5CO5 |
| SMILES | CACTVS | 3.385 | OC(O)(CCCCC[CH]1NC(=O)[CH]2CCCCN2C(=O)[CH](Cc3ccccc3)NC(=O)[CH](Cc4ccccc4)NC1=O)[CH]5CO5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)C[C@H]2C(=O)N[C@H](C(=O)N3CCCC[C@@H]3C(=O)N[C@H](C(=O)N2)CCCCCC([C@@H]4CO4)(O)O)Cc5ccccc5 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)CC2C(=O)NC(C(=O)N3CCCCC3C(=O)NC(C(=O)N2)CCCCCC(C4CO4)(O)O)Cc5ccccc5 |
