PRD_001259
Summary
| Name: | acyclic trypsin inhibitor |
| Formula: | C67 H108 N18 O19 S2 |
| Fomular weight: | 1533.814 |
| Component type: | peptide-like |
| Polymer sequences: | GLY, ARG, CYS, THR, LYS, SER, ILE, PRO, PRO, ILE, CYS, PHE, PRO, ASP |
| Non-polymer components: | |
| BIRD class: | Trypsin inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 12.01 | N-{[(5aS,11S,14S,17S,20S,23R,28R,31S,33aS)-17-(4-ammoniobutyl)-11,31-di[(2S)-butan-2-yl]-23-({glycyl-N~5~-[amino(iminio)methyl]-L-ornithyl}amino)-20-[(1R)-1-hydroxyethyl]-14-(hydroxymethyl)-5,10,13,16,19,22,30,33-octaoxooctacosahydro-1H,5H,10H-dipyrrolo[2,1-j:2',1'-m][1,2,5,8,11,14,17,20,23,26]dithiaoctaazacyclononacosin-28-yl]carbonyl}-L-phenylalanyl-L-prolyl-L-aspartic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | NCC(=O)NC(C(=O)NC3C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N5C(C(=O)N4C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1C(C(=O)NC(C(=O)O)CC(=O)O)CCC1)Cc2ccccc2)CSSC3)C(CC)C)CCC4)CCC5)C(CC)C)CO)CCCC[NH3+])C(O)C)CCCN/C(N)=[NH2+] |
| InChI | InChI | 1.03 | InChI=1S/C67H106N18O19S2/c1-6-35(3)51-61(98)79-44(57(94)75-41(29-38-17-9-8-10-18-38)63(100)83-26-14-21-46(83)59(96)76-42(66(103)104)30-50(89)90)33-105-106-34-45(78-54(91)39(73-49(88)31-69)20-13-25-72-67(70)71)58(95)82-53(37(5)87)62(99)74-40(19-11-12-24-68)55(92)77-43(32-86)56(93)81-52(36(4)7-2)65(102)85-28-16-23-48(85)64(101)84-27-15-22-47(84)60(97)80-51/h8-10,17-18,35-37,39-48,51-53,86-87H,6-7,11-16,19-34,68-69H2,1-5H3,(H,73,88)(H,74,99)(H,75,94)(H,76,96)(H,77,92)(H,78,91)(H,79,98)(H,80,97)(H,81,93)(H,82,95)(H,89,90)(H,103,104)(H4,70,71,72)/p+2/t35-,36-,37+,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,51-,52-,53-/m0/s1 |
| InChIKey | InChI | 1.03 | CFMLFPGWMFOMPH-GECFALDLSA-P |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[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)N5CCC[C@H]5C(=O)N[C@@H](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 | 3.385 | CC[CH](C)[CH]1NC(=O)[CH]2CCCN2C(=O)[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)N5CCC[CH]5C(=O)N[CH](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]2C(=O)N3CCC[C@H]3C(=O)N1)[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)N2CCCC2C(=O)N3CCCC3C(=O)N1)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 |
