PRD_002426
Summary
| Name: | Corramycin |
| Formula: | C51 H81 N11 O21 |
| Fomular weight: | 1184.25 |
| Component type: | peptide-like |
| Polymer sequences: | OGU, OGC, OIB, MEA, GLY, HVA, SER, HVA, LEU, SER |
| Non-polymer components: | |
| BIRD class: | Antibiotic, Antimicrobial |
| Represented as: | polymer |
| Compound Details: | peptide antibiotic with bioactivity against Gram-negative bacteri |
| Program | Version | Name |
| OpenEye OEToolkits | 3.1.0.0 | (2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[2-[[(2~{S})-2-[[(2~{S},3~{R},4~{S})-5-[[(2~{R},3~{S})-2-[[(2~{R},3~{S})-2,3-bis(oxidanyl)butanoyl]amino]-3-(3-methylimidazol-4-yl)-3-oxidanyl-propanoyl]amino]-4-methoxy-2,3-bis(oxidanyl)pentanoyl]-methyl-amino]-3-phenyl-propanoyl]amino]ethanoylamino]-3-methyl-3-oxidanyl-butanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-methyl-3-oxidanyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-3-oxidanyl-propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C51H81N11O21/c1-24(2)16-27(41(71)57-29(22-64)49(79)80)55-47(77)40(51(6,7)82)60-42(72)28(21-63)56-46(76)39(50(4,5)81)58-33(66)20-54-43(73)30(17-26-14-12-11-13-15-26)62(9)48(78)38(70)37(69)32(83-10)19-53-44(74)34(59-45(75)35(67)25(3)65)36(68)31-18-52-23-61(31)8/h11-15,18,23-25,27-30,32,34-40,63-65,67-70,81-82H,16-17,19-22H2,1-10H3,(H,53,74)(H,54,73)(H,55,77)(H,56,76)(H,57,71)(H,58,66)(H,59,75)(H,60,72)(H,79,80)/t25-,27-,28-,29-,30-,32-,34+,35+,36+,37-,38-,39+,40+/m0/s1 |
| InChIKey | InChI | 1.06 | WVMKFROBDLCDEJ-LINZXDLISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CO[C@@H](CNC(=O)[C@H](NC(=O)[C@H](O)[C@H](C)O)[C@H](O)c1cncn1C)[C@H](O)[C@H](O)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(O)=O)C(C)(C)O)C(C)(C)O |
| SMILES | CACTVS | 3.385 | CO[CH](CNC(=O)[CH](NC(=O)[CH](O)[CH](C)O)[CH](O)c1cncn1C)[CH](O)[CH](O)C(=O)N(C)[CH](Cc2ccccc2)C(=O)NCC(=O)N[CH](C(=O)N[CH](CO)C(=O)N[CH](C(=O)N[CH](CC(C)C)C(=O)N[CH](CO)C(O)=O)C(C)(C)O)C(C)(C)O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H]([C@H](C(=O)N[C@H]([C@@H](c1cncn1C)O)C(=O)NC[C@@H]([C@@H]([C@@H](C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O)C(C)(C)O)C(C)(C)O)O)O)OC)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)CC(C(=O)NC(CO)C(=O)O)NC(=O)C(C(C)(C)O)NC(=O)C(CO)NC(=O)C(C(C)(C)O)NC(=O)CNC(=O)C(Cc1ccccc1)N(C)C(=O)C(C(C(CNC(=O)C(C(c2cncn2C)O)NC(=O)C(C(C)O)O)OC)O)O |
