PRD_001002
Summary
| Name: | [Aba3,7,12,16]BTD-2 |
| Formula: | C82 H156 N36 O18 S2 |
| Fomular weight: | 1998.476 |
| Component type: | peptide-like |
| Polymer sequences: | GLY, VAL, ABA, ARG, CYS, VAL, ABA, ARG, ARG, GLY, VAL, ABA, ARG, CYS, VAL, ABA, ARG, ARG |
| Non-polymer components: | |
| BIRD class: | Antimicrobial |
| Represented as: | polymer |
| Families: | FAM_000389 |
| Program | Version | Name |
| OpenEye OEToolkits | 1.7.6 | [azanyl-[3-[(1R,4S,7S,10S,16S,19S,22S,25S,28R,31S,34S,37S,43S,46S,49S,52S)-4,16,19,31,43-pentakis[3-[[azaniumylidene(azanyl)methyl]amino]propyl]-7,22,34,49-tetraethyl-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54-octadecakis(oxidanylidene)-10,25,37,52-tetra(propan-2-yl)-56,57-dithia-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53-octadecazabicyclo[26.26.4]octapentacontan-46-yl]propylamino]methylidene]azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C82H150N36O18S2/c1-13-43-63(123)111-51(27-21-33-99-81(91)92)69(129)113-53-37-137-138-38-54(72(132)118-60(42(11)12)76(136)106-46(16-4)66(126)109-49(25-19-31-97-79(87)88)67(127)107-47(23-17-29-95-77(83)84)61(121)101-35-55(119)115-57(39(5)6)73(133)103-43)114-70(130)52(28-22-34-100-82(93)94)112-64(124)44(14-2)104-74(134)58(40(7)8)116-56(120)36-102-62(122)48(24-18-30-96-78(85)86)108-68(128)50(26-20-32-98-80(89)90)110-65(125)45(15-3)105-75(135)59(41(9)10)117-71(53)131/h39-54,57-60H,13-38H2,1-12H3,(H,101,121)(H,102,122)(H,103,133)(H,104,134)(H,105,135)(H,106,136)(H,107,127)(H,108,128)(H,109,126)(H,110,125)(H,111,123)(H,112,124)(H,113,129)(H,114,130)(H,115,119)(H,116,120)(H,117,131)(H,118,132)(H4,83,84,95)(H4,85,86,96)(H4,87,88,97)(H4,89,90,98)(H4,91,92,99)(H4,93,94,100)/p+6/t43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,57-,58-,59-,60-/m0/s1 |
| InChIKey | InChI | 1.03 | FUDUKWPUAGAXKS-SOXCGREGSA-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](CC)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC)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](CC)C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)NCC(=O)N[CH](C(C)C)C(=O)N[CH](CC)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](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)C(C)C)CC)CCCNC(=[NH2+])N)CCCNC(=[NH2+])N)C(C)C)CC)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)C(NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)C(C)C)CC)CCCNC(=[NH2+])N)CCCNC(=[NH2+])N)C(C)C)CC)CCCNC(=[NH2+])N)CCCNC(=[NH2+])N |
