PRD_001025
Summary
| Name: | Trypsin inhibitor 1 |
| Formula: | C67 H107 N18 O19 S2 |
| Fomular weight: | 1532.806 |
| Component type: | peptide-like |
| Polymer sequences: | GLY, ARG, CYS, THR, NLY, SER, ILE, PRO, PRO, ILE, CYS, PHE, PRO, ASP |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 12.01 | N-{[(5aR,11R,14S,20S,23S,28R,31R,33aS)-18-(4-aminobutyl)-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-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)C1NC(=O)C(NC(=O)C3N(C(=O)C2N(C(=O)C(NC(=O)C(NC(=O)CN(C(=O)C(NC(=O)C(NC(=O)C(NC(=O)CN)CCCNC(=[NH2+])\N)CSSC1)C(O)C)CCCCN)CO)C(C)CC)CCC2)CCC3)C(C)CC)Cc4ccccc4)CCC5 |
| InChI | InChI | 1.03 | InChI=1S/C67H106N18O19S2/c1-6-36(3)52-61(98)78-44(57(94)75-41(29-39-17-9-8-10-18-39)62(99)83-26-14-20-46(83)59(96)76-42(66(103)104)30-51(90)91)34-105-106-35-45(77-55(92)40(73-49(88)31-69)19-13-24-72-67(70)71)58(95)81-54(38(5)87)64(101)82(25-12-11-23-68)32-50(89)74-43(33-86)56(93)80-53(37(4)7-2)65(102)85-28-16-22-48(85)63(100)84-27-15-21-47(84)60(97)79-52/h8-10,17-18,36-38,40-48,52-54,86-87H,6-7,11-16,19-35,68-69H2,1-5H3,(H,73,88)(H,74,89)(H,75,94)(H,76,96)(H,77,92)(H,78,98)(H,79,97)(H,80,93)(H,81,95)(H,90,91)(H,103,104)(H4,70,71,72)/p+1/t36-,37-,38+,40-,41+,42?,43-,44-,45-,46?,47-,48?,52+,53+,54-/m0/s1 |
| InChIKey | InChI | 1.03 | LFXMVIOEQJYDQX-QMBWSJIISA-O |
| SMILES_CANONICAL | CACTVS | 3.370 | 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)CN(CCCCN)C(=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]3CCCN3C(=O)[CH](NC(=O)[CH](CO)NC(=O)CN(CCCCN)C(=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(CC(=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)CCCCN)[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)N(CC(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)N3CCCC3C(=O)N1)C(C)CC)CO)CCCCN)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 |
