PRD_002479
Summary
| Name: | Cyclic Peptide Inhibitor ZO1-GLN-SER-TPO-45W-MLL |
| Formula: | C34 H48 F3 N6 O14 P |
| Fomular weight: | 852.746 |
| Component type: | peptide-like |
| Polymer sequences: | ZO1, GLN, SER, TPO, ZNY, MLL |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 12.01 | methyl N-{(1R,3S,6S,9S,17S,19S)-6-(hydroxymethyl)-2,5,8,12-tetraoxo-3-[(1R)-1-(phosphonooxy)ethyl]-9-[3-(trifluoromethyl)benzamido]-16-oxa-1,4,7,13-tetraazabicyclo[15.2.1]icosane-19-carbonyl}-L-leucinate |
| OpenEye OEToolkits | 2.0.7 | methyl (2~{S})-2-[[(3~{S},6~{S},9~{S},17~{R},19~{S})-6-(hydroxymethyl)-2,5,8,12-tetrakis(oxidanylidene)-3-[(1~{R})-1-phosphonooxyethyl]-9-[[3-(trifluoromethyl)phenyl]carbonylamino]-16-oxa-1,4,7,13-tetrazabicyclo[15.2.1]icosan-19-yl]carbonylamino]-4-methyl-pentanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(OC)C(CC(C)C)NC(=O)C1CC2CN1C(=O)C(NC(=O)C(CO)NC(=O)C(CCC(=O)NCCO2)NC(=O)c1cccc(c1)C(F)(F)F)C(C)OP(=O)(O)O |
| InChI | InChI | 1.06 | InChI=1S/C34H48F3N6O14P/c1-17(2)12-23(33(51)55-4)40-31(49)25-14-21-15-43(25)32(50)27(18(3)57-58(52,53)54)42-30(48)24(16-44)41-29(47)22(8-9-26(45)38-10-11-56-21)39-28(46)19-6-5-7-20(13-19)34(35,36)37/h5-7,13,17-18,21-25,27,44H,8-12,14-16H2,1-4H3,(H,38,45)(H,39,46)(H,40,49)(H,41,47)(H,42,48)(H2,52,53,54)/t18-,21-,22+,23+,24+,25+,27+/m1/s1 |
| InChIKey | InChI | 1.06 | TUVJBRJTRSOHGC-VWRJFOEJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1C[C@@H]2C[N@]1C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)NCCO2)NC(=O)c3cccc(c3)C(F)(F)F)[C@@H](C)O[P](O)(O)=O |
| SMILES | CACTVS | 3.385 | COC(=O)[CH](CC(C)C)NC(=O)[CH]1C[CH]2C[N]1C(=O)[CH](NC(=O)[CH](CO)NC(=O)[CH](CCC(=O)NCCO2)NC(=O)c3cccc(c3)C(F)(F)F)[CH](C)O[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H]([C@H]1C(=O)N2C[C@@H](C[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)OC)OCCNC(=O)CC[C@@H](C(=O)N[C@H](C(=O)N1)CO)NC(=O)c3cccc(c3)C(F)(F)F)OP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)CC(C(=O)OC)NC(=O)C1CC2CN1C(=O)C(NC(=O)C(NC(=O)C(CCC(=O)NCCO2)NC(=O)c3cccc(c3)C(F)(F)F)CO)C(C)OP(=O)(O)O |
