PL1
Summary
| Name: | COBALT (III)-DEGLYCOPEPLEOMYCIN |
| Formula: | C48 H68 Co N17 O12 S2 |
| Formal charge: | 1 |
| Formula weight: | 1198.223 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | For multi-component charged structures, a total zero charge is required! |
| OpenEye OEToolkits | 1.5.0 | [4-amino-2-[(1S)-3-amino-1-[[(2S)-2,3-diamino-3-oxo-propyl]amino]-3-oxo-propyl]-6-[[(1R,2S)-1-hydroxy-3-[[(2R,3S,4S)-3-hydroxy-5-[[(2S,3R)-3-hydroxy-1-oxo-1-[2-[4-[4-[3-[[(1S)-1-phenylethyl]amino]propylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethylamino]butan-2-yl]amino]-4-methyl-5-oxo-pentan-2-yl]amino]-1-(1H-imidazol-4-yl)-3-oxo-propan-2-yl]carbamoyl]-5-methyl-pyrimidin-1-ium-1-yl]-hydroperoxy-cobalt |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(N)C(N)CNC(c1nc(N)c(c([n+]1[Co]OO)C(=O)NC(C(=O)NC(C)C(O)C(C(=O)NC(C(=O)NCCc2nc(cs2)c4nc(C(=O)NCCCNC(c3ccccc3)C)cs4)C(O)C)C)C(O)c5ncnc5)C)CC(=O)N |
| SMILES_CANONICAL | CACTVS | 3.341 | C[C@@H](O)[C@H](NC(=O)[C@@H](C)[C@H](O)[C@@H](C)NC(=O)[C@@H](NC(=O)c1c(C)c(N)nc([C@H](CC(N)=O)NC[C@H](N)C(N)=O)[n+]1[Co]OO)[C@@H](O)c2c[nH]cn2)C(=O)NCCc3scc(n3)c4scc(n4)C(=O)NCCCN[C@@H](C)c5ccccc5 |
| SMILES | CACTVS | 3.341 | C[CH](O)[CH](NC(=O)[CH](C)[CH](O)[CH](C)NC(=O)[CH](NC(=O)c1c(C)c(N)nc([CH](CC(N)=O)NC[CH](N)C(N)=O)[n+]1[Co]OO)[CH](O)c2c[nH]cn2)C(=O)NCCc3scc(n3)c4scc(n4)C(=O)NCCCN[CH](C)c5ccccc5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1c([n+](c(nc1N)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)[Co]OO)C(=O)N[C@@H]([C@H](c2c[nH]cn2)O)C(=O)N[C@H](C)[C@H]([C@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCCc3nc(cs3)c4nc(cs4)C(=O)NCCCN[C@@H](C)c5ccccc5)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | Cc1c([n+](c(nc1N)C(CC(=O)N)NCC(C(=O)N)N)[Co]OO)C(=O)NC(C(c2c[nH]cn2)O)C(=O)NC(C)C(C(C)C(=O)NC(C(C)O)C(=O)NCCc3nc(cs3)c4nc(cs4)C(=O)NCCCNC(C)c5ccccc5)O |
| InChI | InChI | 1.03 | InChI=1S/C48H67N17O10S2.Co.H2O2/c1-22-35(62-42(65-40(22)51)29(16-33(50)67)57-17-28(49)41(52)70)46(74)64-37(39(69)30-18-53-21-58-30)47(75)59-25(4)38(68)23(2)43(71)63-36(26(5)66)45(73)56-15-12-34-60-32(20-76-34)48-61-31(19-77-48)44(72)55-14-9-13-54-24(3)27-10-7-6-8-11-27;;1-2/h6-8,10-11,18-21,23-26,28-29,36-39,54,57,66,68-69H,9,12-17,49H2,1-5H3,(H2,50,67)(H2,52,70)(H,53,58)(H,55,72)(H,56,73)(H,59,75)(H,63,71)(H,64,74)(H2,51,62,65);;1-2H/q;+2;/p-1/t23-,24-,25+,26+,28-,29-,36-,37-,38-,39-;;/m0../s1 |
| InChIKey | InChI | 1.03 | ZRTJCPBCZBKABC-KKVQSTLKSA-M |
