PRD_000998
Summary
| Name: | [Aba3,16]BTD-2 |
| Formula: | C80 H150 N36 O18 S4 |
| Fomular weight: | 2032.537 |
| Component type: | peptide-like |
| Polymer sequences: | GLY, VAL, ABA, ARG, CYS, VAL, CYS, ARG, ARG, GLY, VAL, CYS, ARG, CYS, VAL, ABA, ARG, ARG |
| Non-polymer components: | |
| BIRD class: | Antimicrobial |
| Represented as: | polymer |
| Families: | FAM_000389 |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C80H144N36O18S4/c1-11-41-61(121)106-47(23-17-29-97-79(89)90)65(125)109-52-36-138-137-35-51(69(129)115-57(39(7)8)73(133)102-42(12-2)62(122)105-45(21-15-27-95-77(85)86)63(123)103-43(19-13-25-93-75(81)82)59(119)99-31-53(117)113-55(37(3)4)71(131)101-41)110-66(126)48(24-18-30-98-80(91)92)108-67(127)49-33-135-136-34-50(112-74(134)58(40(9)10)116-70(52)130)68(128)107-46(22-16-28-96-78(87)88)64(124)104-44(20-14-26-94-76(83)84)60(120)100-32-54(118)114-56(38(5)6)72(132)111-49/h37-52,55-58H,11-36H2,1-10H3,(H,99,119)(H,100,120)(H,101,131)(H,102,133)(H,103,123)(H,104,124)(H,105,122)(H,106,121)(H,107,128)(H,108,127)(H,109,125)(H,110,126)(H,111,132)(H,112,134)(H,113,117)(H,114,118)(H,115,129)(H,116,130)(H4,81,82,93)(H4,83,84,94)(H4,85,86,95)(H4,87,88,96)(H4,89,90,97)(H4,91,92,98)/p+6/t41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,55-,56-,57-,58-/m0/s1 |
| InChIKey | InChI | 1.03 | MAPSMPROAKDWST-KHVNWLQCSA-T |
| SMILES_CANONICAL | CACTVS | 3.370 | CC[C@@H]1NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CC)NC(=O)[C@@H](NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC1=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@H]3CSSC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CCCNC(N)=[NH2+])NC3=O)C(C)C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N2)C(C)C)C(C)C |
| SMILES | CACTVS | 3.370 | CC[CH]1NC(=O)[CH](NC(=O)CNC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](CC)NC(=O)[CH](NC(=O)[CH]2CSSC[CH](NC(=O)[CH](CCCNC(N)=[NH2+])NC1=O)C(=O)N[CH](C(C)C)C(=O)N[CH]3CSSC[CH](NC(=O)[CH](NC(=O)CNC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](CCCNC(N)=[NH2+])NC3=O)C(C)C)C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)N2)C(C)C)C(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC[C@H]1C(=O)N[C@H](C(=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)NCC(=O)N[C@H](C(=O)N1)C(C)C)CCCNC(=[NH2+])N)CCCNC(=[NH2+])N)CC)C(C)C)NC(=O)[C@@H](NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N3)C(C)C)CCCNC(=[NH2+])N)CCCNC(=[NH2+])N)NC(=O)[C@@H](NC2=O)C(C)C)CCCNC(=[NH2+])N)CCCNC(=[NH2+])N |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCC1C(=O)NC(C(=O)NC2CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N1)C(C)C)CCCNC(=[NH2+])N)CCCNC(=[NH2+])N)CC)C(C)C)NC(=O)C(NC(=O)C3CSSCC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N3)C(C)C)CCCNC(=[NH2+])N)CCCNC(=[NH2+])N)NC(=O)C(NC2=O)C(C)C)CCCNC(=[NH2+])N)CCCNC(=[NH2+])N |
