PRD_000263
Summary
| Name: | 6-ammonio-N-[(2R,4R,5R)-5-{[N-(tert-butoxycarbonyl)-L-phenylalanyl-3-(1H-imidazol-3-ium-4-yl)-L-alanyl]amino}-6-cyclohexyl-4-hydroxy-2-(2-methylpropyl)hexanoyl]-L-norleucylphenylalanine |
| Formula: | C51 H78 N8 O9 |
| Formal charge: | 2 |
| Fomular weight: | 947.213 |
| Component type: | peptide-like |
| Polymer sequences: | BOC, PHE, HIS, CAL, LYS, PHE |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | single molecule |
| Families: | FAM_000136 |
| Program | Version | Name |
| ACDLabs | 10.04 | 6-ammonio-N-[(2R,4R,5R)-5-{[N-(tert-butoxycarbonyl)-L-phenylalanyl-3-(1H-imidazol-3-ium-4-yl)-L-alanyl]amino}-6-cyclohexyl-4-hydroxy-2-(2-methylpropyl)hexanoyl]-L-norleucylphenylalanine |
| OpenEye OEToolkits | 1.5.0 | [(5S)-5-[[(2R,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(2S)-3-(1H-imidazol-3-ium-4-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-propanoyl]amino]propanoyl]amino]-2-(2-methylpropyl)hexanoyl]amino]-6-[[(2S)-1-hydroxy-1-oxo-3-phenyl-propan-2-yl]amino]-6-oxo-hexyl]azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)C(NC(=O)C(NC(=O)C(CC(C)C)CC(O)C(NC(=O)C(NC(=O)C(NC(=O)OC(C)(C)C)Cc1ccccc1)Cc2cnc[nH+]2)CC3CCCCC3)CCCC[NH3+])Cc4ccccc4 |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(C)C[C@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc2c[nH]c[nH+]2)NC(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCC[NH3+])C(=O)NC(Cc4ccccc4)C(O)=O |
| SMILES | CACTVS | 3.341 | CC(C)C[CH](C[CH](O)[CH](CC1CCCCC1)NC(=O)[CH](Cc2c[nH]c[nH+]2)NC(=O)[CH](Cc3ccccc3)NC(=O)OC(C)(C)C)C(=O)N[CH](CCCC[NH3+])C(=O)NC(Cc4ccccc4)C(O)=O |
| InChI | InChI | 1.03 | InChI=1S/C51H76N8O9/c1-33(2)25-37(45(61)55-39(23-15-16-24-52)46(62)58-43(49(65)66)28-36-21-13-8-14-22-36)29-44(60)40(26-34-17-9-6-10-18-34)56-48(64)42(30-38-31-53-32-54-38)57-47(63)41(27-35-19-11-7-12-20-35)59-50(67)68-51(3,4)5/h7-8,11-14,19-22,31-34,37,39-44,60H,6,9-10,15-18,23-30,52H2,1-5H3,(H,53,54)(H,55,61)(H,56,64)(H,57,63)(H,58,62)(H,59,67)(H,65,66)/p+2/t37-,39+,40+,41+,42+,43?,44+/m1/s1 |
| InChIKey | InChI | 1.03 | YHLJEWZZOJLRNJ-OBSKRNKISA-P |
