PRD_000103
Summary
| Name: | CYCLIC HEXAPEPTIDE KKWWKF |
| Formula: | C49 H68 N11 O6 |
| Fomular weight: | 907.134 |
| Component type: | peptide-like |
| Polymer sequences: | LYS, LYS, TRP, TRP, LYS, PHE |
| Non-polymer components: | |
| BIRD class: | Antimicrobial |
| Represented as: | polymer |
| Families: | FAM_000027 |
| Program | Version | Name |
| ACDLabs | 12.01 | cyclo(6-ammonio-L-norleucyl-6-ammonio-L-norleucyl-L-tryptophyl-L-tryptophyl-6-ammonio-L-norleucyl-L-phenylalanyl) |
| OpenEye OEToolkits | 1.7.6 | 4-[(2S,5S,8S,11S,14S,17S)-5,14-bis(4-azaniumylbutyl)-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]butylazanium |
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)NC1CCCC[NH3+])Cc2ccccc2)CCCC[NH3+])Cc4c3ccccc3nc4)Cc6c5ccccc5nc6)CCCC[NH3+] |
| InChI | InChI | 1.03 | InChI=1S/C49H65N11O6/c50-23-11-8-20-38-44(61)55-39(21-9-12-24-51)46(63)59-43(28-33-30-54-37-19-7-5-17-35(33)37)49(66)60-42(27-32-29-53-36-18-6-4-16-34(32)36)48(65)57-40(22-10-13-25-52)45(62)58-41(47(64)56-38)26-31-14-2-1-3-15-31/h1-7,14-19,29-30,38-43,53-54H,8-13,20-28,50-52H2,(H,55,61)(H,56,64)(H,57,65)(H,58,62)(H,59,63)(H,60,66)/p+3/t38-,39-,40-,41-,42-,43-/m0/s1 |
| InChIKey | InChI | 1.03 | NXBWHNNNTWLVBW-KHVQSSSXSA-Q |
| SMILES_CANONICAL | CACTVS | 3.370 | [NH3+]CCCC[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc5c[nH]c6ccccc56)NC1=O |
| SMILES | CACTVS | 3.370 | [NH3+]CCCC[CH]1NC(=O)[CH](CCCC[NH3+])NC(=O)[CH](Cc2ccccc2)NC(=O)[CH](CCCC[NH3+])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)CCCC[NH3+])Cc3c[nH]c4c3cccc4)Cc5c[nH]c6c5cccc6)CCCC[NH3+])CCCC[NH3+] |
| 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)CCCC[NH3+])Cc3c[nH]c4c3cccc4)Cc5c[nH]c6c5cccc6)CCCC[NH3+])CCCC[NH3+] |
