PRD_000183
Summary
| Name: | Microcin C7 |
| Formula: | C28 H49 N12 O10 S |
| Fomular weight: | 745.828 |
| Component type: | peptide-like |
| Polymer sequences: | MET, ARG, THR, GLY, ASN, ALA, SNN |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Families: | FAM_000077 |
| Program | Version | Name |
| ACDLabs | 12.01 | L-methionyl-N~5~-[amino(iminio)methyl]-L-ornithyl-L-threonylglycyl-L-asparaginyl-N-[(3R)-2,5-dioxopyrrolidin-3-yl]-L-alaninamide |
| OpenEye OEToolkits | 1.7.6 | [azanyl-[[(4S)-5-[[(2S,3R)-1-[[2-[[(2S)-4-azanyl-1-[[(2S)-1-[[(3S)-2,5-bis(oxidanylidene)pyrrolidin-3-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1,4-bis(oxidanylidene)butan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-4-[[(2S)-2-azanyl-4-methylsulfanyl-butanoyl]amino]-5-oxidanylidene-pentyl]amino]methylidene]azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC1C(=O)NC(=O)C1)C(NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(N)CCSC)CCCNC(=[NH2+])/N)C(O)C)CC(=O)N)C |
| InChI | InChI | 1.03 | InChI=1S/C28H48N12O10S/c1-12(22(45)38-17-10-19(43)39-26(17)49)35-25(48)16(9-18(30)42)36-20(44)11-34-27(50)21(13(2)41)40-24(47)15(5-4-7-33-28(31)32)37-23(46)14(29)6-8-51-3/h12-17,21,41H,4-11,29H2,1-3H3,(H2,30,42)(H,34,50)(H,35,48)(H,36,44)(H,37,46)(H,38,45)(H,40,47)(H4,31,32,33)(H,39,43,49)/p+1/t12-,13-,14+,15+,16+,17-,21-/m1/s1 |
| InChIKey | InChI | 1.03 | KPKKQARZOGEEIH-CCGXNSOESA-O |
| SMILES_CANONICAL | CACTVS | 3.370 | CSCC[C@H](N)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@H]1CC(=O)NC1=O |
| SMILES | CACTVS | 3.370 | CSCC[CH](N)C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)N[CH]([CH](C)O)C(=O)NCC(=O)N[CH](CC(N)=O)C(=O)N[CH](C)C(=O)N[CH]1CC(=O)NC1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@H]([C@@H](C(=O)NCC(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](C)C(=O)N[C@H]1CC(=O)NC1=O)NC(=O)[C@H](CCCNC(=[NH2+])N)NC(=O)[C@H](CCSC)N)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C(C(=O)NCC(=O)NC(CC(=O)N)C(=O)NC(C)C(=O)NC1CC(=O)NC1=O)NC(=O)C(CCCNC(=[NH2+])N)NC(=O)C(CCSC)N)O |
