PRD_002374
Summary
| Name: | cyclic trypsin inhibitor |
| Formula: | C66 H106 N18 O18 |
| Fomular weight: | 1439.658 |
| Component type: | peptide-like |
| Polymer sequences: | GLY, ARG, GLY, THR, LYS, SER, ILE, PRO, PRO, ILE, ALA, PHE, PRO, ASP |
| Non-polymer components: | |
| BIRD class: | Trypsin inhibitor |
| Represented as: | polymer |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C66H104N18O18/c1-7-35(3)51-61(98)73-37(5)54(91)77-43(30-39-18-10-9-11-19-39)63(100)82-27-15-22-45(82)59(96)76-42(31-50(89)90)56(93)72-32-48(87)74-40(21-14-26-70-66(68)69)55(92)71-33-49(88)79-53(38(6)86)62(99)75-41(20-12-13-25-67)57(94)78-44(34-85)58(95)81-52(36(4)8-2)65(102)84-29-17-24-47(84)64(101)83-28-16-23-46(83)60(97)80-51/h9-11,18-19,35-38,40-47,51-53,85-86H,7-8,12-17,20-34,67H2,1-6H3,(H,71,92)(H,72,93)(H,73,98)(H,74,87)(H,75,99)(H,76,96)(H,77,91)(H,78,94)(H,79,88)(H,80,97)(H,81,95)(H,89,90)(H4,68,69,70)/p+2/t35-,36-,37-,38+,40-,41-,42-,43-,44-,45-,46-,47-,51-,52-,53-/m0/s1 |
| InChIKey | InChI | 1.06 | HSKTWGIZKYSKIP-IVTGVNHMSA-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)CNC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](Cc5ccccc5)NC(=O)[C@H](C)NC1=O)[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)CNC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)CNC(=O)[CH](CC(O)=O)NC(=O)[CH]4CCCN4C(=O)[CH](Cc5ccccc5)NC(=O)[CH](C)NC1=O)[CH](C)O)[CH](C)CC |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=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)CCCNC(=[NH2+])N)CC(=O)O)Cc5ccccc5)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC(C)C1C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NCC(=O)NC(C(=O)NCC(=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)CCCNC(=[NH2+])N)CC(=O)O)Cc5ccccc5)C |
