PRD_002546
Summary
| Name: | NOSO-95179 antibiotic |
| Formula: | C43 H79 N18 O11 |
| Fomular weight: | 1024.201 |
| Component type: | peptide-like |
| Polymer sequences: | LYS, EUP, ALA, GLY, ORD, PRO, HIS, LYS, IAR |
| Non-polymer components: | |
| BIRD class: | Antibiotic, Antimicrobial |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 14.52 | 6-azaniumyl-L-norleucyl-4-amino-L-allothreonyl-L-alanylglycyl-D-ornithyl-L-prolyl-3-(1H-imidazol-3-ium-4-yl)-L-alanyl-(E)-6-azaniumyl-N-(4-carbamimidamido-1-carboxybutylidene)-L-norleucinamide |
| OpenEye OEToolkits | 2.0.7 | [(5~{S})-5-[[(2~{S})-2-[[(2~{S})-1-[(2~{R})-2-[2-[[(2~{S})-2-[[(2~{S},3~{S})-2-[[(2~{S})-6-azaniumyl-2-azanyl-hexanoyl]amino]-4-azanyl-3-oxidanyl-butanoyl]amino]propanoyl]amino]ethanoylamino]-5-azanyl-pentanoyl]pyrrolidin-2-yl]carbonylamino]-3-(1~{H}-imidazol-3-ium-4-yl)propanoyl]amino]-6-[(~{E})-(5-carbamimidamido-1-oxidanyl-1-oxidanylidene-pentan-2-ylidene)amino]-6-oxidanylidene-hexyl]azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C(NC(Cc1[nH+]c[NH]c1)C(=O)NC(CCCC[NH3+])C(=O)/N=C(\CCCNC(=N)N)C(=O)O)C1CCCN1C(=O)C(CCCN)NC(=O)CNC(=O)C(C)NC(=O)C(NC(=O)C(N)CCCC[NH3+])C(O)CN |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCCC[NH3+])[C@@H](O)CN)C(=O)NCC(=O)N[C@H](CCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc2c[nH]c[nH+]2)C(=O)N[C@@H](CCCC[NH3+])C(=O)N=C(CCCNC(N)=N)C(O)=O |
| SMILES | CACTVS | 3.385 | C[CH](NC(=O)[CH](NC(=O)[CH](N)CCCC[NH3+])[CH](O)CN)C(=O)NCC(=O)N[CH](CCCN)C(=O)N1CCC[CH]1C(=O)N[CH](Cc2c[nH]c[nH+]2)C(=O)N[CH](CCCC[NH3+])C(=O)N=C(CCCNC(N)=N)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H](C(=O)NCC(=O)N[C@H](CCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc2c[nH]c[nH+]2)C(=O)N[C@@H](CCCC[NH3+])C(=O)/N=C(\CCCNC(=N)N)/C(=O)O)NC(=O)[C@H]([C@H](CN)O)NC(=O)[C@H](CCCC[NH3+])N |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C(=O)NCC(=O)NC(CCCN)C(=O)N1CCCC1C(=O)NC(Cc2c[nH]c[nH+]2)C(=O)NC(CCCC[NH3+])C(=O)N=C(CCCNC(=N)N)C(=O)O)NC(=O)C(C(CN)O)NC(=O)C(CCCC[NH3+])N |
