PRD_002381
Summary
| Name: | thiopeptide TP15 |
| Formula: | C77 H115 N26 O17 S3 |
| Fomular weight: | 1773.096 |
| Component type: | peptide-like |
| Polymer sequences: | DHA, TRP, THR, ILE, ARG, THR, ARG, GLY, ARG, ILE, ALA, THR, BB9, DHA, BB9, DHA, BB9, MOH |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C77H116N26O17S3/c1-11-34(3)54-67(115)89-36(5)60(108)103-58(40(9)106)73-97-51(32-123-73)66(114)90-37(6)71-96-50(31-121-71)59-43(23-24-48(92-59)72-98-52(33-122-72)74(119)120-10)61(109)95-49(28-41-29-87-44-19-14-13-18-42(41)44)65(113)102-57(39(8)105)70(118)100-55(35(4)12-2)68(116)94-47(22-17-27-86-77(82)83)64(112)101-56(38(7)104)69(117)93-45(20-15-25-84-75(78)79)62(110)88-30-53(107)91-46(63(111)99-54)21-16-26-85-76(80)81/h13-14,18-19,23-24,29,31-36,38-40,45-47,49,54-59,71-73,87,92,96-98,104-106H,6,11-12,15-17,20-22,25-28,30H2,1-5,7-10H3,(H,88,110)(H,89,115)(H,90,114)(H,91,107)(H,93,117)(H,94,116)(H,95,109)(H,99,111)(H,100,118)(H,101,112)(H,102,113)(H,103,108)(H4,78,79,84)(H4,80,81,85)(H4,82,83,86)/p+3/t34-,35-,36-,38+,39+,40+,45-,46-,47-,49-,54-,55-,56-,57-,58-,59?,71?,72?,73?/m0/s1 |
| InChIKey | InChI | 1.06 | BAGYCEQFBHGQHN-BNDZYHNUSA-Q |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)CNC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)C4=CC=C(N[C]4C5=CS[C](N5)C(=C)NC(=O)C6=CS[C](N6)[C@@H](NC(=O)[C@H](C)NC1=O)[C@@H](C)O)[C]7NC(=CS7)C(=O)OC)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O |
| SMILES | CACTVS | 3.385 | CC[CH](C)[CH]1NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)CNC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](NC(=O)[CH](NC(=O)[CH](Cc2c[nH]c3ccccc23)NC(=O)C4=CC=C(N[C]4C5=CS[C](N5)C(=C)NC(=O)C6=CS[C](N6)[CH](NC(=O)[CH](C)NC1=O)[CH](C)O)[C]7NC(=CS7)C(=O)OC)[CH](C)O)[CH](C)CC)[CH](C)O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H]([C]2NC(=CS2)C(=O)NC(=C)[C]3NC(=CS3)[C]4C(=CC=C(N4)[C]5NC(=CS5)C(=O)OC)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)NCC(=O)N[C@H](C(=O)N1)CCCNC(=[NH2+])N)CCCNC(=[NH2+])N)[C@@H](C)O)CCCNC(=[NH2+])N)[C@@H](C)CC)[C@@H](C)O)Cc6c[nH]c7c6cccc7)[C@@H](C)O)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC(C)C1C(=O)NC(C(=O)NC([C]2NC(=CS2)C(=O)NC(=C)[C]3NC(=CS3)[C]4C(=CC=C(N4)[C]5NC(=CS5)C(=O)OC)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N1)CCCNC(=[NH2+])N)CCCNC(=[NH2+])N)C(C)O)CCCNC(=[NH2+])N)C(C)CC)C(C)O)Cc6c[nH]c7c6cccc7)C(C)O)C |
