PRD_000817
Summary
| Name: | LEDGF peptide |
| Formula: | C36 H61 N10 O14 |
| Fomular weight: | 857.928 |
| Component type: | peptide-like |
| Polymer sequences: | SER, ALA, LYS, ILE, ASP, ASN, LEU, ASP |
| Non-polymer components: | |
| BIRD class: | Enzyme inhibitor |
| Represented as: | polymer |
| Families: | FAM_000361 |
| Program | Version | Name |
| ACDLabs | 12.01 | cyclo(L-alanyl-6-ammonio-L-norleucyl-L-isoleucyl-L-alpha-aspartyl-L-asparaginyl-L-leucyl-L-alpha-aspartyl-L-seryl) |
| OpenEye OEToolkits | 1.7.6 | 4-[(2S,5S,8S,11S,14S,17S,20S,23S)-11-(2-azanyl-2-oxidanylidene-ethyl)-5-[(2S)-butan-2-yl]-20-(hydroxymethyl)-8,17-bis(2-hydroxy-2-oxoethyl)-23-methyl-14-(2-methylpropyl)-3,6,9,12,15,18,21,24-octakis(oxidanylidene)-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]butylazanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC(C)C)CC(=O)N)CC(=O)O)C(C)CC)CCCC[NH3+])C)CO |
| InChI | InChI | 1.03 | InChI=1S/C36H60N10O14/c1-6-17(4)28-36(60)44-23(14-27(51)52)33(57)42-21(12-25(38)48)32(56)41-20(11-16(2)3)31(55)43-22(13-26(49)50)34(58)45-24(15-47)35(59)39-18(5)29(53)40-19(30(54)46-28)9-7-8-10-37/h16-24,28,47H,6-15,37H2,1-5H3,(H2,38,48)(H,39,59)(H,40,53)(H,41,56)(H,42,57)(H,43,55)(H,44,60)(H,45,58)(H,46,54)(H,49,50)(H,51,52)/p+1/t17-,18?,19-,20?,21?,22?,23-,24?,28-/m0/s1 |
| InChIKey | InChI | 1.03 | SJXWBRVGXSNWBH-XBTATYMUSA-O |
| SMILES_CANONICAL | CACTVS | 3.370 | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(O)=O)NC1=O |
| SMILES | CACTVS | 3.370 | CC[CH](C)[CH]1NC(=O)[CH](CCCC[NH3+])NC(=O)[CH](C)NC(=O)[CH](CO)NC(=O)[CH](CC(O)=O)NC(=O)[CH](CC(C)C)NC(=O)[CH](CC(N)=O)NC(=O)[CH](CC(O)=O)NC1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCC[NH3+])C)CO)CC(=O)O)CC(C)C)CC(=O)N)CC(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCC[NH3+])C)CO)CC(=O)O)CC(C)C)CC(=O)N)CC(=O)O |
