PRD_000922
Summary
| Name: | PL-42 |
| Formula: | C39 H63 N9 O14 P S |
| Fomular weight: | 945.008 |
| Component type: | peptide-like |
| Polymer sequences: | 1C3, LEU, HIS, SER, TPO, MET, NH2 |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Families: | FAM_000366 |
| Program | Version | Name |
| ACDLabs | 12.01 | 1-(3,4,5-trimethoxybenzyl)-L-prolyl-L-leucyl-3-(1H-imidazol-3-ium-4-yl)-L-alanyl-L-seryl-O-phosphono-L-threonyl-L-methioninamide |
| OpenEye OEToolkits | 1.7.6 | [(2R,3S)-4-[[(2S)-1-azanyl-4-methylsulfanyl-1-oxidanylidene-butan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-imidazol-3-ium-4-yl)-2-[[(2S)-4-methyl-2-[[(2S)-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-yl]carbonylamino]pentanoyl]amino]propanoyl]amino]-3-oxidanyl-propanoyl]amino]-4-oxidanylidene-butan-2-yl] dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(N)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C2N(Cc1cc(OC)c(OC)c(OC)c1)CCC2)CC(C)C)Cc3[nH+]cnc3)CO)C(OP(=O)(O)O)C)CCSC |
| InChI | InChI | 1.03 | InChI=1S/C39H62N9O14PS/c1-21(2)13-26(45-38(54)29-9-8-11-48(29)18-23-14-30(59-4)33(61-6)31(15-23)60-5)35(51)44-27(16-24-17-41-20-42-24)36(52)46-28(19-49)37(53)47-32(22(3)62-63(56,57)58)39(55)43-25(34(40)50)10-12-64-7/h14-15,17,20-22,25-29,32,49H,8-13,16,18-19H2,1-7H3,(H2,40,50)(H,41,42)(H,43,55)(H,44,51)(H,45,54)(H,46,52)(H,47,53)(H2,56,57,58)/p+1/t22-,25+,26+,27+,28+,29-,32?/m1/s1 |
| InChIKey | InChI | 1.03 | HWADYJFZMKXBPP-SNOGDQHTSA-O |
| SMILES_CANONICAL | CACTVS | 3.370 | COc1cc(CN2CCC[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](CCSC)C(N)=O)cc(OC)c1OC |
| SMILES | CACTVS | 3.370 | COc1cc(CN2CCC[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](CCSC)C(N)=O)cc(OC)c1OC |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@H]([C@@H](C(=O)N[C@@H](CCSC)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]2CCCN2Cc3cc(c(c(c3)OC)OC)OC)OP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)CC(C(=O)NC(Cc1c[nH]c[nH+]1)C(=O)NC(CO)C(=O)NC(C(C)OP(=O)(O)O)C(=O)NC(CCSC)C(=O)N)NC(=O)C2CCCN2Cc3cc(c(c(c3)OC)OC)OC |
