PRD_002183
Summary
| Name: | (2S,5S,8S,14R,17E)-2-(cyclohexylmethyl)-5-(4-fluorobenzyl)-8-(4-nitrobenzyl)-3,6,9,16,19-pentaoxo-1,4,7,10,15-pentaazacyclononadec-17-ene-14-carboxylic acid |
| Formula: | C36 H43 F N6 O9 |
| Fomular weight: | 722.76 |
| Component type: | peptide-like |
| Polymer sequences: | FUM, ALC, PFF, PPN, ORN |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 12.01 | (2S,5S,8S,14R,17E)-2-(cyclohexylmethyl)-5-(4-fluorobenzyl)-8-(4-nitrobenzyl)-3,6,9,16,19-pentaoxo-1,4,7,10,15-pentaazacyclononadec-17-ene-14-carboxylic acid |
| OpenEye OEToolkits | 1.9.2 | (2S,5S,8S,14S,17E)-2-(cyclohexylmethyl)-5-[(4-fluorophenyl)methyl]-8-[(4-nitrophenyl)methyl]-3,6,9,16,19-pentakis(oxidanylidene)-1,4,7,10,15-pentazacyclononadec-17-ene-14-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C1(=O)C=CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCCCC(N1)C(=O)O)Cc2ccc(cc2)[N+](=O)[O-])Cc3ccc(cc3)F)CC4CCCCC4 |
| InChI | InChI | 1.06 | InChI=1S/C36H43FN6O9/c37-25-12-8-23(9-13-25)21-30-35(48)41-28(20-24-10-14-26(15-11-24)43(51)52)33(46)38-18-4-7-27(36(49)50)39-31(44)16-17-32(45)40-29(34(47)42-30)19-22-5-2-1-3-6-22/h8-17,22,27-30H,1-7,18-21H2,(H,38,46)(H,39,44)(H,40,45)(H,41,48)(H,42,47)(H,49,50)/b17-16+/t27-,28-,29-,30-/m0/s1 |
| InChIKey | InChI | 1.06 | GXUWMCPCDQVXDC-YASKXGFMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)[C@@H]1CCCNC(=O)[C@H](Cc2ccc(cc2)[N+]([O-])=O)NC(=O)[C@H](Cc3ccc(F)cc3)NC(=O)[C@H](CC4CCCCC4)NC(=O)/C=C/C(=O)N1 |
| SMILES | CACTVS | 3.385 | OC(=O)[CH]1CCCNC(=O)[CH](Cc2ccc(cc2)[N+]([O-])=O)NC(=O)[CH](Cc3ccc(F)cc3)NC(=O)[CH](CC4CCCCC4)NC(=O)C=CC(=O)N1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1C[C@H]2C(=O)NCCC[C@H](NC(=O)/C=C/C(=O)N[C@H](C(=O)N[C@H](C(=O)N2)Cc3ccc(cc3)F)CC4CCCCC4)C(=O)O)[N+](=O)[O-] |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1CC2C(=O)NCCCC(NC(=O)C=CC(=O)NC(C(=O)NC(C(=O)N2)Cc3ccc(cc3)F)CC4CCCCC4)C(=O)O)[N+](=O)[O-] |
