PRD_000102
Summary
| Name: | CYCLIC HEXAPEPTIDE RR(NAL)(NAL)RF |
| Formula: | C53 H70 N15 O6 |
| Fomular weight: | 1013.22 |
| Component type: | peptide-like |
| Polymer sequences: | ARG, ARG, NAL, NAL, ARG, PHE |
| Non-polymer components: | |
| BIRD class: | Antimicrobial |
| Represented as: | polymer |
| Families: | FAM_000027 |
| Program | Version | Name |
| ACDLabs | 12.01 | {[(2S,5S,8S,11S,14S,17S)-17-benzyl-8,11-bis(naphthalen-2-ylmethyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexaazacyclooctadecane-2,5,14-triyl]tris(propane-3,1-diylimino)}tris(aminomethaniminium) (non-preferred name) |
| 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(naphthalen-2-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)Cc4cc3ccccc3cc4)Cc6cc5ccccc5cc6)CCCNC(=[NH2+])\N |
| InChI | InChI | 1.03 | InChI=1S/C53H67N15O6/c54-51(55)60-24-8-17-39-45(69)63-40(18-9-25-61-52(56)57)46(70)67-44(31-34-21-23-36-14-5-7-16-38(36)28-34)50(74)68-43(30-33-20-22-35-13-4-6-15-37(35)27-33)49(73)65-41(19-10-26-62-53(58)59)47(71)66-42(48(72)64-39)29-32-11-2-1-3-12-32/h1-7,11-16,20-23,27-28,39-44H,8-10,17-19,24-26,29-31H2,(H,63,69)(H,64,72)(H,65,73)(H,66,71)(H,67,70)(H,68,74)(H4,54,55,60)(H4,56,57,61)(H4,58,59,62)/p+3/t39-,40-,41-,42-,43-,44-/m0/s1 |
| InChIKey | InChI | 1.03 | VMVLYRBEXXAOKW-WGXSSYHUSA-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](Cc3ccc4ccccc4c3)NC(=O)[C@H](Cc5ccc6ccccc6c5)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](Cc3ccc4ccccc4c3)NC(=O)[CH](Cc5ccc6ccccc6c5)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)Cc3ccc4ccccc4c3)Cc5ccc6ccccc6c5)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)Cc3ccc4ccccc4c3)Cc5ccc6ccccc6c5)CCCNC(=[NH2+])N)CCCNC(=[NH2+])N |
