PRD_000842
Summary
| Name: | PTA-SFTI INHIBITOR |
| Formula: | C66 H106 N20 O18 S2 |
| Fomular weight: | 1531.801 |
| Component type: | peptide-like |
| Polymer sequences: | GLY, ARG, CYS, THR, LYS, SER, ILE, PLF, ILE, CYS, PHE, PRO, ASP |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Compound Details: | Bowman-Birk inhibitor that was 1,4-disubstiitued with a 1,2,3-trizon to minic a trans amide bond |
| Description: | Bowman-Birk Inhibitor |
| Program | Version | Name |
| ACDLabs | 12.01 | N-{[(5S,8R,11R,16S,19S,22R,25S,28R,33aS)-22-(4-ammoniobutyl)-8,28-di[(2S)-butan-2-yl]-16-({glycyl-N~5~-[amino(iminio)methyl]-L-ornithyl}amino)-19-[(1R)-1-hydroxyethyl]-25-(hydroxymethyl)-5-methyl-6,9,17,20,23,26,29-heptaoxo-5,6,7,8,9,10,11,12,16,17,18,19,20,21,22,23,24,25,26,27,28,29,31,32,33,33a-hexacosahydro-15H-4,1-(metheno)pyrrolo[2,1-o][1,2,5,8,11,12,13,16,19,22,25,28]dithiadecaazacyclohentriacontin-11-yl]carbonyl}-L-phenylalanylprolylaspartic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(C(=O)O)CC(=O)O)C5N(C(=O)C(NC(=O)C2NC(=O)C(NC(=O)C(n1nnc(c1)C3N(C(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CN)CCCNC(=[NH2+])/N)CSSC2)C(O)C)CCCC[NH3+])CO)C(C)CC)CCC3)C)C(C)CC)Cc4ccccc4)CCC5 |
| InChI | InChI | 1.03 | InChI=1S/C66H104N20O18S2/c1-7-34(3)51-61(99)78-45(58(96)74-41(27-38-17-10-9-11-18-38)63(101)85-26-16-22-48(85)60(98)75-42(65(103)104)28-50(90)91)32-105-106-33-46(77-55(93)39(72-49(89)29-68)20-14-24-71-66(69)70)59(97)81-53(37(6)88)62(100)73-40(19-12-13-23-67)56(94)76-44(31-87)57(95)80-52(35(4)8-2)64(102)84-25-15-21-47(84)43-30-86(83-82-43)36(5)54(92)79-51/h9-11,17-18,30,34-37,39-42,44-48,51-53,87-88H,7-8,12-16,19-29,31-33,67-68H2,1-6H3,(H,72,89)(H,73,100)(H,74,96)(H,75,98)(H,76,94)(H,77,93)(H,78,99)(H,79,92)(H,80,95)(H,81,97)(H,90,91)(H,103,104)(H4,69,70,71)/p+2/t34-,35-,36-,37+,39-,40+,41+,42?,44-,45-,46?,47-,48?,51+,52+,53-/m0/s1 |
| InChIKey | InChI | 1.03 | IWUGMLMNVLPFNV-KZXZLDPGSA-P |
| SMILES_CANONICAL | CACTVS | 3.370 | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)n2cc(nn2)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc4ccccc4)C(=O)N5CCCC5C(=O)NC(CC(O)=O)C(O)=O)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)CN)[C@@H](C)O)[C@@H](C)CC |
| SMILES | CACTVS | 3.370 | CC[CH](C)[CH]1NC(=O)[CH](C)n2cc(nn2)[CH]3CCCN3C(=O)[CH](NC(=O)[CH](CO)NC(=O)[CH](CCCC[NH3+])NC(=O)[CH](NC(=O)[CH](CSSC[CH](NC1=O)C(=O)N[CH](Cc4ccccc4)C(=O)N5CCCC5C(=O)NC(CC(O)=O)C(O)=O)NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)CN)[CH](C)O)[CH](C)CC |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC[C@H](C)[C@H]1C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2c3cn(nn3)[C@H](C(=O)N1)C)[C@@H](C)CC)CO)CCCC[NH3+])[C@@H](C)O)NC(=O)[C@H](CCCNC(=[NH2+])N)NC(=O)CN)C(=O)N[C@@H](Cc4ccccc4)C(=O)N5CCC[C@H]5C(=O)N[C@@H](CC(=O)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCC(C)C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2c3cn(nn3)C(C(=O)N1)C)C(C)CC)CO)CCCC[NH3+])C(C)O)NC(=O)C(CCCNC(=[NH2+])N)NC(=O)CN)C(=O)NC(Cc4ccccc4)C(=O)N5CCCC5C(=O)NC(CC(=O)O)C(=O)O |
