PRD_000105
Summary
| Name: | CYCLIC HEXAPEPTIDE CYC-(RRWWRF) |
| Formula: | C49 H68 N17 O6 |
| Fomular weight: | 991.175 |
| Component type: | peptide-like |
| Polymer sequences: | ARG, ARG, TRP, TRP, ARG, PHE |
| Non-polymer components: | |
| BIRD class: | Antimicrobial |
| Represented as: | polymer |
| Families: | FAM_000027 |
| Program | Version | Name |
| ACDLabs | 12.01 | cyclo{N~5~-[amino(iminio)methyl]-L-ornithyl-N~5~-[amino(iminio)methyl]-L-ornithyl-L-tryptophyl-L-tryptophyl-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(1H-indol-3-ylmethyl)-3,6,9,12,15,18-hexakis(oxidanylidene)-17-(phenylmethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propylamino]methylidene]azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| 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)Cc4c3ccccc3nc4)Cc6c5ccccc5nc6)CCCNC(=[NH2+])\N |
| InChI | InChI | 1.03 | InChI=1S/C49H65N17O6/c50-47(51)56-20-8-17-35-41(67)61-36(18-9-21-57-48(52)53)43(69)65-40(25-30-27-60-34-16-7-5-14-32(30)34)46(72)66-39(24-29-26-59-33-15-6-4-13-31(29)33)45(71)63-37(19-10-22-58-49(54)55)42(68)64-38(44(70)62-35)23-28-11-2-1-3-12-28/h1-7,11-16,26-27,35-40,59-60H,8-10,17-25H2,(H,61,67)(H,62,70)(H,63,71)(H,64,68)(H,65,69)(H,66,72)(H4,50,51,56)(H4,52,53,57)(H4,54,55,58)/p+3/t35-,36-,37-,38-,39-,40-/m0/s1 |
| InChIKey | InChI | 1.03 | NUAFTYKKXYBVNB-UNHORJANSA-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](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc5c[nH]c6ccccc56)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](Cc3c[nH]c4ccccc34)NC(=O)[CH](Cc5c[nH]c6ccccc56)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)Cc3c[nH]c4c3cccc4)Cc5c[nH]c6c5cccc6)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)Cc3c[nH]c4c3cccc4)Cc5c[nH]c6c5cccc6)CCCNC(=[NH2+])N)CCCNC(=[NH2+])N |
