PRD_001129
Summary
| Name: | Microcin C7 analog |
| Formula: | C28 H51 N12 O11 S |
| Fomular weight: | 763.843 |
| Component type: | peptide-like |
| Polymer sequences: | MET, ARG, THR, GLY, ASN, ALA, XSN |
| 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-L-alanyl-L-alpha-asparagine |
| OpenEye OEToolkits | 1.7.6 | [azanyl-[[(4S)-5-[[(2S,3R)-1-[[2-[[(2S)-4-azanyl-1-[[(2S)-1-[[(2S)-1-azanyl-4-oxidanyl-1,4-bis(oxidanylidene)butan-2-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(NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)CC(=O)O)C)CC(=O)N)C(O)C)CCCNC(=[NH2+])\N)C(N)CCSC |
| InChI | InChI | 1.03 | InChI=1S/C28H50N12O11S/c1-12(23(47)39-16(22(31)46)10-20(44)45)36-26(50)17(9-18(30)42)37-19(43)11-35-27(51)21(13(2)41)40-25(49)15(5-4-7-34-28(32)33)38-24(48)14(29)6-8-52-3/h12-17,21,41H,4-11,29H2,1-3H3,(H2,30,42)(H2,31,46)(H,35,51)(H,36,50)(H,37,43)(H,38,48)(H,39,47)(H,40,49)(H,44,45)(H4,32,33,34)/p+1/t12-,13+,14-,15-,16+,17-,21+/m0/s1 |
| InChIKey | InChI | 1.03 | BNFKGRSSNOJISL-FJHXPREYSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | 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](CC(O)=O)C(N)=O |
| SMILES | CACTVS | 3.385 | 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](CC(O)=O)C(N)=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](CC(=O)O)C(=O)N)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)NC(CC(=O)O)C(=O)N)NC(=O)C(CCCNC(=[NH2+])N)NC(=O)C(CCSC)N)O |
