PRD_001009
概要
| 名称: | [Aba3,5,7,12,14,16]BTD-2 |
| 組成式: | C84 H162 N36 O18 |
| 化学式量: | 1964.415 |
| 分子種別: | peptide-like |
| ポリマー配列: | GLY, VAL, ABA, ARG, ABA, VAL, ABA, ARG, ARG, GLY, VAL, ABA, ARG, ABA, VAL, ABA, ARG, ARG |
| 非ポリマー要素: | |
| BIRDクラス: | Antimicrobial |
| PDB中の表現: | polymer |
| Families: | FAM_000389 |
| プログラム | バージョン | 表記 |
| OpenEye OEToolkits | 1.7.6 | [azanyl-[3-[(2S,5S,8S,11S,14S,17S,23S,26S,29S,32S,35S,38S,41S,44S,50S,53S)-14,17,29,41,44-pentakis[3-[[azaniumylidene(azanyl)methyl]amino]propyl]-5,11,26,32,38,53-hexaethyl-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54-octadecakis(oxidanylidene)-8,23,35,50-tetra(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52-octadecazacyclotetrapentacont-2-yl]propylamino]methylidene]azanium |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| InChI | InChI | 1.03 | InChI=1S/C84H156N36O18/c1-15-45-65(125)113-53(29-23-35-99-81(89)90)71(131)105-49(19-5)69(129)119-61(43(11)12)77(137)109-47(17-3)67(127)116-56(32-26-38-102-84(95)96)74(134)112-52(28-22-34-98-80(87)88)64(124)104-40-58(122)118-60(42(9)10)76(136)108-46(16-2)66(126)114-54(30-24-36-100-82(91)92)72(132)106-50(20-6)70(130)120-62(44(13)14)78(138)110-48(18-4)68(128)115-55(31-25-37-101-83(93)94)73(133)111-51(27-21-33-97-79(85)86)63(123)103-39-57(121)117-59(41(7)8)75(135)107-45/h41-56,59-62H,15-40H2,1-14H3,(H,103,123)(H,104,124)(H,105,131)(H,106,132)(H,107,135)(H,108,136)(H,109,137)(H,110,138)(H,111,133)(H,112,134)(H,113,125)(H,114,126)(H,115,128)(H,116,127)(H,117,121)(H,118,122)(H,119,129)(H,120,130)(H4,85,86,97)(H4,87,88,98)(H4,89,90,99)(H4,91,92,100)(H4,93,94,101)(H4,95,96,102)/p+6/t45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,59-,60-,61-,62-/m0/s1 |
| InChIKey | InChI | 1.03 | STZZNJSGYNFWCO-LAGYFQSDSA-T |
| SMILES_CANONICAL | CACTVS | 3.370 | CC[C@@H]1NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CC)NC(=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](CC)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CC)NC(=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](NC1=O)C(C)C)C(C)C)C(C)C)C(C)C |
| SMILES | CACTVS | 3.370 | CC[CH]1NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](CC)NC(=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](CC)NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](CC)NC(=O)[CH](NC(=O)CNC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](CC)NC(=O)[CH](NC1=O)C(C)C)C(C)C)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](C(=O)N[C@H](C(=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)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)N[C@H](C(=O)N[C@H](C(=O)N1)CCCNC(=[NH2+])N)CC)C(C)C)CCCNC(=[NH2+])N)CCCNC(=[NH2+])N)CC)C(C)C)CC)CCCNC(=[NH2+])N)CC)C(C)C)CCCNC(=[NH2+])N)CCCNC(=[NH2+])N)CC)C(C)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=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)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCNC(=[NH2+])N)CC)C(C)C)CCCNC(=[NH2+])N)CCCNC(=[NH2+])N)CC)C(C)C)CC)CCCNC(=[NH2+])N)CC)C(C)C)CCCNC(=[NH2+])N)CCCNC(=[NH2+])N)CC)C(C)C |
