PRD_000104
概要
| 名称: | CYCLIC HEXAPEPTIDE RRYYRF |
| 組成式: | C45 H66 N15 O8 |
| 化学式量: | 945.101 |
| 分子種別: | peptide-like |
| ポリマー配列: | ARG, ARG, TYR, TYR, ARG, PHE |
| 非ポリマー要素: | |
| BIRDクラス: | Antimicrobial |
| PDB中の表現: | polymer |
| Families: | FAM_000027 |
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | cyclo{N~5~-[amino(iminio)methyl]-L-ornithyl-N~5~-[amino(iminio)methyl]-L-ornithyl-L-tyrosyl-L-tyrosyl-N~5~-[amino(iminio)methyl]-L-ornithyl-L-phenylalanyl} |
| OpenEye OEToolkits | 1.7.6 | [azanyl-[3-[(2S,5S,8S,11S,14S,17S)-5,14-bis[3-[[azaniumylidene(azanyl)methyl]amino]propyl]-8,11-bis[(4-hydroxyphenyl)methyl]-3,6,9,12,15,18-hexakis(oxidanylidene)-17-(phenylmethyl)-1,4,7,10,13,16-hexazacyclooctadec-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 |
| SMILES | ACDLabs | 12.01 | O=C1NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC1CCCNC(=[NH2+])\N)Cc2ccccc2)CCCNC(=[NH2+])\N)Cc3ccc(O)cc3)Cc4ccc(O)cc4)CCCNC(=[NH2+])\N |
| InChI | InChI | 1.03 | InChI=1S/C45H63N15O8/c46-43(47)52-20-4-9-31-37(63)55-32(10-5-21-53-44(48)49)38(64)59-36(25-28-14-18-30(62)19-15-28)42(68)60-35(24-27-12-16-29(61)17-13-27)41(67)57-33(11-6-22-54-45(50)51)39(65)58-34(40(66)56-31)23-26-7-2-1-3-8-26/h1-3,7-8,12-19,31-36,61-62H,4-6,9-11,20-25H2,(H,55,63)(H,56,66)(H,57,67)(H,58,65)(H,59,64)(H,60,68)(H4,46,47,52)(H4,48,49,53)(H4,50,51,54)/p+3/t31-,32-,33-,34-,35-,36-/m0/s1 |
| InChIKey | InChI | 1.03 | ANSXQQYWAJZHSN-NGTAMTFRSA-Q |
| SMILES_CANONICAL | CACTVS | 3.370 | NC(=[NH2+])NCCC[C@@H]1NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](Cc4ccc(O)cc4)NC1=O |
| SMILES | CACTVS | 3.370 | NC(=[NH2+])NCCC[CH]1NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](Cc2ccccc2)NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](Cc3ccc(O)cc3)NC(=O)[CH](Cc4ccc(O)cc4)NC1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1ccc(cc1)C[C@H]2C(=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)N2)CCCNC(=[NH2+])N)Cc3ccc(cc3)O)Cc4ccc(cc4)O)CCCNC(=[NH2+])N)CCCNC(=[NH2+])N |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1ccc(cc1)CC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CCCNC(=[NH2+])N)Cc3ccc(cc3)O)Cc4ccc(cc4)O)CCCNC(=[NH2+])N)CCCNC(=[NH2+])N |
