PRD_000809
Summary
| Name: | LDPPLHSpTA phosphopeptide |
| Formula: | C44 H72 N12 O17 P |
| Fomular weight: | 1072.086 |
| Component type: | peptide-like |
| Polymer sequences: | ACE, LEU, ASP, PRO, PRO, LEU, HIS, SER, TPO, ALA, NH2 |
| Non-polymer components: | |
| BIRD class: | Enzyme inhibitor |
| Represented as: | polymer |
| Families: | FAM_000368 |
| Program | Version | Name |
| ACDLabs | 12.01 | N-acetylleucyl-alpha-aspartyl-L-prolyl-L-prolyl-L-leucyl-3-(1H-imidazol-3-ium-4-yl)-L-alanyl-L-seryl-O-phosphono-L-threonyl-L-alaninamide |
| OpenEye OEToolkits | 1.7.6 | (3S)-3-[[(2S)-2-acetamido-4-methyl-pentanoyl]amino]-4-[(2S)-2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-azanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-3-phosphonooxy-butan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-3-(1H-imidazol-3-ium-4-yl)-1-oxidanylidene-propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamoyl]pyrrolidin-1-yl]carbonylpyrrolidin-1-yl]-4-oxidanylidene-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)C)C(OP(=O)(O)O)C)CO)Cc1[nH+]cnc1)CC(C)C)C3N(C(=O)C2N(C(=O)C(NC(=O)C(NC(=O)C)CC(C)C)CC(=O)O)CCC2)CCC3 |
| InChI | InChI | 1.03 | InChI=1S/C44H71N12O17P/c1-21(2)14-27(49-25(7)58)37(62)52-30(17-34(59)60)43(68)56-13-9-11-33(56)44(69)55-12-8-10-32(55)41(66)51-28(15-22(3)4)38(63)50-29(16-26-18-46-20-47-26)39(64)53-31(19-57)40(65)54-35(24(6)73-74(70,71)72)42(67)48-23(5)36(45)61/h18,20-24,27-33,35,57H,8-17,19H2,1-7H3,(H2,45,61)(H,46,47)(H,48,67)(H,49,58)(H,50,63)(H,51,66)(H,52,62)(H,53,64)(H,54,65)(H,59,60)(H2,70,71,72)/p+1/t23-,24+,27?,28-,29-,30?,31+,32?,33?,35+/m0/s1 |
| InChIKey | InChI | 1.03 | VMYGAFCZVZHOMC-KOYLSBOCSA-O |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)CC(NC(C)=O)C(=O)NC(CC(O)=O)C(=O)N1CCC[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc3c[nH]c[nH+]3)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O[P](O)(O)=O)C(=O)N[C@@H](C)C(N)=O |
| SMILES | CACTVS | 3.370 | CC(C)CC(NC(C)=O)C(=O)NC(CC(O)=O)C(=O)N1CCC[CH]1C(=O)N2CCC[CH]2C(=O)N[CH](CC(C)C)C(=O)N[CH](Cc3c[nH]c[nH+]3)C(=O)N[CH](CO)C(=O)N[CH]([CH](C)O[P](O)(O)=O)C(=O)N[CH](C)C(N)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@H]([C@@H](C(=O)N[C@@H](C)C(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)C)OP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)CC(C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)N2CCCC2C(=O)NC(CC(C)C)C(=O)NC(Cc3c[nH]c[nH+]3)C(=O)NC(CO)C(=O)NC(C(C)OP(=O)(O)O)C(=O)NC(C)C(=O)N)NC(=O)C |
