PRD_000846
Summary
| Name: | TRYPSIN INHIBITOR 1 |
| Formula: | C66 H106 N20 O18 S2 |
| Fomular weight: | 1531.801 |
| Component type: | peptide-like |
| Polymer sequences: | GLY, ARG, CYS, THR, LYS, SER, PLW, PRO, ILE, CYS, PHE, PRO, ASP |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Compound Details: | Bowman-Birk inhibitor (ICA)SFTI-1(1,14), that was 1,5-disubstituted with 1,2,3-trizol to mimic a cis amide bond |
| Program | Version | Name |
| ACDLabs | 12.01 | N-{[(4R,7S,10R,13S,16S,21R,24R,26aS,32R)-10-(4-ammoniobutyl)-4,24-di[(2S)-butan-2-yl]-16-({glycyl-N~5~-[amino(iminio)methyl]-L-ornithyl}amino)-13-[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-32-methyl-6,9,12,15,23,26,31-heptaoxo-4,5,6,7,8,9,10,11,12,13,14,15,16,17,21,22,23,24,25,26,26a,27,28,29,31,32-hexacosahydro-20H-pyrrolo[2,1-j][1,2,3]triazolo[1,5-n][1,2,5,8,11,14,17,20,23,26]dithiaoctaazacyclononacosin-21-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)C3N(C(=O)C(n1nncc1C(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)C)CCC3)C(C)CC)Cc4ccccc4)CCC5 |
| InChI | InChI | 1.03 | InChI=1S/C66H104N20O18S2/c1-7-34(3)51-48-30-72-83-86(48)36(5)63(101)84-25-15-22-47(84)60(98)81-52(35(4)8-2)61(99)79-44(57(95)75-41(27-38-17-10-9-11-18-38)64(102)85-26-16-21-46(85)59(97)76-42(65(103)104)28-50(90)91)32-105-106-33-45(78-54(92)39(73-49(89)29-68)20-14-24-71-66(69)70)58(96)82-53(37(6)88)62(100)74-40(19-12-13-23-67)55(93)77-43(31-87)56(94)80-51/h9-11,17-18,30,34-37,39-47,51-53,87-88H,7-8,12-16,19-29,31-33,67-68H2,1-6H3,(H,73,89)(H,74,100)(H,75,95)(H,76,97)(H,77,93)(H,78,92)(H,79,99)(H,80,94)(H,81,98)(H,82,96)(H,90,91)(H,103,104)(H4,69,70,71)/p+2/t34-,35-,36?,37+,39-,40+,41?,42?,43-,44-,45?,46?,47-,51+,52+,53-/m0/s1 |
| InChIKey | InChI | 1.03 | SNQBAGJMMUOHHF-KAVUXNEDSA-P |
| SMILES_CANONICAL | CACTVS | 3.370 | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)n3nncc3[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]2CCCN2C(=O)[CH](C)n3nncc3[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]1c2cnnn2[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)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)[C@@H](C)CC)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCC(C)C1c2cnnn2C(C(=O)N3CCCC3C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)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)C(C)CC)C |
