PRD_000973
Summary
| Name: | Trypsin inhibitor 1 |
| Formula: | C71 H103 N18 O18 S2 |
| Fomular weight: | 1560.817 |
| Component type: | peptide-like |
| Polymer sequences: | GLY, PHE, CYS, GLN, ARG, 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,18S,21S,27R,29aR,35R,38R,41R,43aS,48aR)-15-(3-amino-3-oxopropyl)-21,35-dibenzyl-6,41-di[(2S)-butan-2-yl]-27-(carboxymethyl)-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-12-yl]propyl}amino)methaniminium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C3N1CCCC1C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC5C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N6C(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NC3Cc4ccccc4)CSSC5)C(CC)C)CCC6)C(CC)C)CO)CCCNC(\N)=[NH2+])CCC(=O)N)Cc7ccccc7)CC(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C71H102N18O18S2/c1-5-38(3)56-67(104)84-49-37-109-108-36-48(83-61(98)44(31-40-17-9-7-10-18-40)77-54(92)34-76-58(95)45(33-55(93)94)80-65(102)50-22-14-28-87(50)68(105)46(81-64(49)101)32-41-19-11-8-12-20-41)63(100)79-43(25-26-53(72)91)60(97)78-42(21-13-27-75-71(73)74)59(96)82-47(35-90)62(99)86-57(39(4)6-2)70(107)89-30-16-24-52(89)69(106)88-29-15-23-51(88)66(103)85-56/h7-12,17-20,38-39,42-52,56-57,90H,5-6,13-16,21-37H2,1-4H3,(H2,72,91)(H,76,95)(H,77,92)(H,78,97)(H,79,100)(H,80,102)(H,81,101)(H,82,96)(H,83,98)(H,84,104)(H,85,103)(H,86,99)(H,93,94)(H4,73,74,75)/p+1/t38-,39-,42+,43-,44-,45+,46+,47-,48?,49-,50+,51-,52-,56+,57-/m0/s1 |
| InChIKey | InChI | 1.03 | IHWBUPKLFOYWKI-VMNZKISWSA-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)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CCC(N)=O)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](Cc7ccccc7)C(=O)N4)[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](CCCNC(N)=[NH2+])NC(=O)[CH](CCC(N)=O)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](Cc7ccccc7)C(=O)N4)[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)CCCNC(=[NH2+])N)CCC(=O)N)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H]5CCCN5C(=O)[C@@H](NC2=O)Cc6ccccc6)CC(=O)O)Cc7ccccc7 |
| 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)CCCNC(=[NH2+])N)CCC(=O)N)NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C5CCCN5C(=O)C(NC2=O)Cc6ccccc6)CC(=O)O)Cc7ccccc7 |
