PRD_001068
Summary
| Name: | beta-Hairpin Peptidomimetic Antibiotic TWLKKRRWKKAK(DPR)P |
| Formula: | C87 H148 N27 O15 |
| Fomular weight: | 1812.278 |
| Component type: | peptide-like |
| Polymer sequences: | THR, TRP, LEU, LYS, LYS, ARG, ARG, TRP, LYS, LYS, ALA, LYS, DPR, PRO |
| Non-polymer components: | |
| BIRD class: | Antibiotic |
| Represented as: | polymer |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C87H141N27O15/c1-50(2)45-66-79(123)106-61(29-11-16-38-90)76(120)103-60(28-10-15-37-89)74(118)104-63(32-19-41-97-86(93)94)77(121)105-64(33-20-42-98-87(95)96)78(122)110-67(46-53-48-99-57-25-7-5-23-55(53)57)80(124)107-62(30-12-17-39-91)75(119)102-59(27-9-14-36-88)73(117)101-51(3)72(116)108-65(31-13-18-40-92)84(128)114-44-22-35-70(114)85(129)113-43-21-34-69(113)82(126)112-71(52(4)115)83(127)111-68(81(125)109-66)47-54-49-100-58-26-8-6-24-56(54)58/h5-8,23-26,48-52,59-71,99-100,115H,9-22,27-47,88-92H2,1-4H3,(H,101,117)(H,102,119)(H,103,120)(H,104,118)(H,105,121)(H,106,123)(H,107,124)(H,108,116)(H,109,125)(H,110,122)(H,111,127)(H,112,126)(H4,93,94,97)(H4,95,96,98)/p+7/t51-,52+,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70+,71-/m0/s1 |
| InChIKey | InChI | 1.03 | NGDPXIDFYKFHOM-PWANQUNESA-U |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@@H]4CCCN4C(=O)[C@H]5CCCN5C(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](C)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](Cc6c[nH]c7ccccc67)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCCC[NH3+])NC1=O)[C@@H](C)O |
| SMILES | CACTVS | 3.370 | CC(C)C[CH]1NC(=O)[CH](Cc2c[nH]c3ccccc23)NC(=O)[CH](NC(=O)[CH]4CCCN4C(=O)[CH]5CCCN5C(=O)[CH](CCCC[NH3+])NC(=O)[CH](C)NC(=O)[CH](CCCC[NH3+])NC(=O)[CH](CCCC[NH3+])NC(=O)[CH](Cc6c[nH]c7ccccc67)NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](CCCC[NH3+])NC(=O)[CH](CCCC[NH3+])NC1=O)[CH](C)O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@H]1C(=O)N[C@H](C(=O)N2CCC[C@@H]2C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCC[NH3+])CCCC[NH3+])Cc4c[nH]c5c4cccc5)CCCNC(=[NH2+])N)CCCNC(=[NH2+])N)CCCC[NH3+])CCCC[NH3+])CC(C)C)Cc6c[nH]c7c6cccc7)[C@@H](C)O)CCCC[NH3+] |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC1C(=O)NC(C(=O)N2CCCC2C(=O)N3CCCC3C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCC[NH3+])CCCC[NH3+])Cc4c[nH]c5c4cccc5)CCCNC(=[NH2+])N)CCCNC(=[NH2+])N)CCCC[NH3+])CCCC[NH3+])CC(C)C)Cc6c[nH]c7c6cccc7)C(C)O)CCCC[NH3+] |
