PRD_001211
Summary
| Name: | LEDGF peptide |
| Formula: | C27 H45 N8 O9 |
| Fomular weight: | 625.694 |
| Component type: | peptide-like |
| Polymer sequences: | PRO, LYS, ILE, ASP, ASN, GLY |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 12.01 | cyclo(L-alpha-aspartyl-L-asparaginylglycyl-L-prolyl-6-ammonio-L-norleucyl-L-isoleucyl) |
| OpenEye OEToolkits | 1.7.6 | 4-[(6S,9S,12S,15S,18S)-6-(2-azanyl-2-oxidanylidene-ethyl)-12-[(2S)-butan-2-yl]-9-(2-hydroxy-2-oxoethyl)-2,5,8,11,14,17-hexakis(oxidanylidene)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-15-yl]butylazanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)CC1C(=O)NC(C(=O)NCC(=O)N2C(C(=O)NC(C(=O)NC(C(=O)N1)C(C)CC)CCCC[NH3+])CCC2)CC(=O)N |
| InChI | InChI | 1.03 | InChI=1S/C27H44N8O9/c1-3-14(2)22-27(44)33-17(12-21(38)39)25(42)32-16(11-19(29)36)23(40)30-13-20(37)35-10-6-8-18(35)26(43)31-15(24(41)34-22)7-4-5-9-28/h14-18,22H,3-13,28H2,1-2H3,(H2,29,36)(H,30,40)(H,31,43)(H,32,42)(H,33,44)(H,34,41)(H,38,39)/p+1/t14-,15-,16+,17-,18+,22+/m0/s1 |
| InChIKey | InChI | 1.03 | JWZWGJDIYKURMD-VXAXZBDMSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(O)=O)NC1=O |
| SMILES | CACTVS | 3.385 | CC[CH](C)[CH]1NC(=O)[CH](CCCC[NH3+])NC(=O)[CH]2CCCN2C(=O)CNC(=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)NCC(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N1)CCCC[NH3+])CC(=O)N)CC(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NCC(=O)N2CCCC2C(=O)NC(C(=O)N1)CCCC[NH3+])CC(=O)N)CC(=O)O |
