PRD_001097
Summary
| Name: | Trypsin inhibitor 1 |
| Formula: | C67 H106 N18 O18 S2 |
| Fomular weight: | 1515.798 |
| 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 | [amino({3-[(6S,9R,12R,15S,18R,21R,27R,29aR,35R,38R,41R,43aS,48aR)-12-(4-ammoniobutyl)-35-benzyl-6-[(2R)-butan-2-yl]-41-[(2S)-butan-2-yl]-27-(carboxymethyl)-15-[(1S)-1-hydroxyethyl]-9-(hydroxymethyl)-5,8,11,14,17,20,23,26,29,34,37,40,43,48-tetradecaoxohexatetracontahydro-1H,5H-18,38-(methanodithiomethano)tripyrrolo[1,2-a:1',2'-d:1'',2''-p][1,4,7,10,13,16,19,22,25,28,31,34,37,40]tetradecaazacyclodotetracontin-21-yl]propyl}amino)methylidene]ammonium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C3NC(C(=O)N1CCCC1C(=O)N6CCCC6C(=O)NC(C(=O)NC4C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC3CO)CCCC[NH3+])C(O)C)CSSC4)CCCNC(\N)=[NH2+])CC(=O)O)Cc5ccccc5)C(CC)C)C(CC)C |
| InChI | InChI | 1.03 | InChI=1S/C67H104N18O18S2/c1-6-35(3)51-62(99)79-44-33-104-105-34-45(78-55(92)39(20-13-25-71-67(69)70)73-49(88)31-72-54(91)41(30-50(89)90)75-60(97)46-21-14-26-83(46)64(101)42(76-58(44)95)29-38-17-9-8-10-18-38)59(96)82-53(37(5)87)63(100)74-40(19-11-12-24-68)56(93)77-43(32-86)57(94)81-52(36(4)7-2)66(103)85-28-16-23-48(85)65(102)84-27-15-22-47(84)61(98)80-51/h8-10,17-18,35-37,39-48,51-53,86-87H,6-7,11-16,19-34,68H2,1-5H3,(H,72,91)(H,73,88)(H,74,100)(H,75,97)(H,76,95)(H,77,93)(H,78,92)(H,79,99)(H,80,98)(H,81,94)(H,82,96)(H,89,90)(H4,69,70,71)/p+2/t35-,36?,37-,39+,40-,41?,42-,43+,44-,45-,46+,47-,48+,51?,52-,53-/m0/s1 |
| InChIKey | InChI | 1.03 | QQBRBPSSMDPLLA-OGLUTQNYSA-P |
| 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)[C@H](CCCC[NH3+])NC(=O)[C@@H](NC(=O)[C@@H]4CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc5ccccc5)C(=O)N6CCC[C@H]6C(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N4)[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)[CH](CCCC[NH3+])NC(=O)[CH](NC(=O)[CH]4CSSC[CH](NC1=O)C(=O)N[CH](Cc5ccccc5)C(=O)N6CCC[CH]6C(=O)N[CH](CC(O)=O)C(=O)NCC(=O)N[CH](CCCNC(N)=[NH2+])C(=O)N4)[CH](C)O)[CH](C)CC |
| 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)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N4CCC[C@H]4C(=O)N1)[C@@H](C)CC)CO)CCCC[NH3+])[C@@H](C)O)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H]5CCCN5C(=O)[C@@H](NC2=O)Cc6ccccc6)CC(=O)O)CCCNC(=[NH2+])N |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCC(C)C1C(=O)NC2CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N3CCCC3C(=O)N4CCCC4C(=O)N1)C(C)CC)CO)CCCC[NH3+])C(C)O)NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C5CCCN5C(=O)C(NC2=O)Cc6ccccc6)CC(=O)O)CCCNC(=[NH2+])N |
