PRD_000875
Summary
| Name: | PawS Derived Peptide 7 (PDP-7) |
| Formula: | C65 H106 N20 O20 S2 |
| Fomular weight: | 1551.789 |
| Component type: | peptide-like |
| Polymer sequences: | GLY, HIS, CYS, ILE, PRO, THR, THR, SER, GLY, PRO, ILE, CYS, LEU, ARG, ASP |
| Non-polymer components: | |
| BIRD class: | Enzyme inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 12.01 | 4-{[(6S,9R,12S,18S,21S,24S,27R,30S,32aS,41S,44S,47S,49aS)-21-(3-{[amino(iminio)methyl]amino}propyl)-6,30-di[(2S)-butan-2-yl]-18-(carboxymethyl)-44,47-bis[(1R)-1-hydroxyethyl]-41-(hydroxymethyl)-24-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,37,40,43,46,49-pentadecaoxooctatetracontahydro-1H-9,27-(methanodithiomethano)dipyrrolo[1,2-a:1',2'-p][1,4,7,10,13,16,19,22,25,28,31,34,37,40,43]pentadecaazacyclopentatetracontin-12-yl]methyl}-1H-imidazol-3-ium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C2NC(C(=O)N1CCCC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)N5CCCC5C(=O)NC(C(=O)NC3C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC2CSSC3)Cc4[nH+]cnc4)CC(=O)O)CCCNC(\N)=[NH2+])CC(C)C)C(CC)C)CO)C(O)C)C(O)C)C(CC)C |
| InChI | InChI | 1.03 | InChI=1S/C65H104N20O20S2/c1-9-31(5)48-61(102)79-41-27-106-107-28-42(78-56(97)38(21-35-23-68-29-72-35)73-45(89)24-70-52(93)39(22-47(91)92)76-54(95)36(14-11-17-69-65(66)67)74-55(96)37(20-30(3)4)75-57(41)98)58(99)81-49(32(6)10-2)64(105)85-19-13-16-44(85)60(101)82-51(34(8)88)63(104)83-50(33(7)87)62(103)77-40(26-86)53(94)71-25-46(90)84-18-12-15-43(84)59(100)80-48/h23,29-34,36-44,48-51,86-88H,9-22,24-28H2,1-8H3,(H,68,72)(H,70,93)(H,71,94)(H,73,89)(H,74,96)(H,75,98)(H,76,95)(H,77,103)(H,78,97)(H,79,102)(H,80,100)(H,81,99)(H,82,101)(H,83,104)(H,91,92)(H4,66,67,69)/p+2/t31-,32-,33+,34+,36-,37-,38-,39-,40-,41-,42-,43-,44-,48-,49-,50-,51-/m0/s1 |
| InChIKey | InChI | 1.03 | OEIXZMSABTUDJN-CUIUTTFZSA-P |
| SMILES_CANONICAL | CACTVS | 3.370 | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@@H]4CSSC[C@H](NC1=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)N[C@@H](Cc5c[nH]c[nH+]5)C(=O)N4)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)O |
| SMILES | CACTVS | 3.370 | CC[CH](C)[CH]1NC(=O)[CH]2CCCN2C(=O)CNC(=O)[CH](CO)NC(=O)[CH](NC(=O)[CH](NC(=O)[CH]3CCCN3C(=O)[CH](NC(=O)[CH]4CSSC[CH](NC1=O)C(=O)N[CH](CC(C)C)C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)N[CH](CC(O)=O)C(=O)NCC(=O)N[CH](Cc5c[nH]c[nH+]5)C(=O)N4)[CH](C)CC)[CH](C)O)[CH](C)O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC[C@H](C)[C@H]1C(=O)N[C@H]2CSSC[C@@H](C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N4CCC[C@H]4C(=O)N1)CO)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)CC(C)C)CCCNC(=[NH2+])N)CC(=O)O)Cc5c[nH]c[nH+]5 |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCC(C)C1C(=O)NC2CSSCC(C(=O)NC(C(=O)N3CCCC3C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)N4CCCC4C(=O)N1)CO)C(C)O)C(C)O)C(C)CC)NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CC(C)C)CCCNC(=[NH2+])N)CC(=O)O)Cc5c[nH]c[nH+]5 |
