PRD_001126
Summary
| Name: | Microcin C7 ANALOG |
| Formula: | C28 H51 N12 O11 Se |
| Fomular weight: | 810.738 |
| Component type: | peptide-like |
| Polymer sequences: | MSE, ARG, THR, GLY, ASN, ALA, ASN |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Families: | FAM_000077 |
| Program | Version | Name |
| ACDLabs | 12.01 | N~5~-[amino(iminio)methyl]-N~2~-[(2R)-2-amino-4-(methylselanyl)butanoyl]-L-ornithyl-L-threonylglycyl-L-asparaginyl-L-alanyl-L-asparagine |
| OpenEye OEToolkits | 1.7.6 | [azanyl-[[(4S)-5-[[(2S,3R)-1-[[2-[[(2S)-4-azanyl-1-[[(2S)-1-[[(2S)-4-azanyl-1-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-methylselanyl-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)O)CC(=O)N)C)CC(=O)N)C(O)C)CCCNC(=[NH2+])/N)C(N)CC[Se]C |
| InChI | InChI | 1.03 | InChI=1S/C28H50N12O11Se/c1-12(22(45)39-17(27(50)51)10-19(31)43)36-25(48)16(9-18(30)42)37-20(44)11-35-26(49)21(13(2)41)40-24(47)15(5-4-7-34-28(32)33)38-23(46)14(29)6-8-52-3/h12-17,21,41H,4-11,29H2,1-3H3,(H2,30,42)(H2,31,43)(H,35,49)(H,36,48)(H,37,44)(H,38,46)(H,39,45)(H,40,47)(H,50,51)(H4,32,33,34)/p+1/t12?,13-,14+,15-,16-,17?,21-/m0/s1 |
| InChIKey | InChI | 1.03 | PURCVNCIZJKNTN-BCADJKBXSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | C[Se]CC[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(N)=O)C(O)=O |
| SMILES | CACTVS | 3.385 | C[Se]CC[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(N)=O)C(O)=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)N)C(=O)O)NC(=O)[C@H](CCCNC(=[NH2+])N)NC(=O)[C@H](CC[Se]C)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)N)C(=O)O)NC(=O)C(CCCNC(=[NH2+])N)NC(=O)C(CC[Se]C)N)O |
