PRD_000184
Summary
| Name: | Microcin J25 |
| Formula: | C101 H140 N23 O27 |
| Fomular weight: | 2108.33 |
| Component type: | peptide-like |
| Polymer sequences: | GLY, GLY, ALA, GLY, HIS, VAL, PRO, GLU, TYR, PHE, VAL, GLY, ILE, GLY, THR, PRO, ILE, SER, PHE, TYR, GLY |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Families: | FAM_000077 |
| Program | Version | Name |
| OpenEye OEToolkits | 1.7.6 | 2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S,3R)-2-[2-[[(2S,3S)-2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(3S,6S,12S,23S,26S)-6-(1H-imidazol-3-ium-4-ylmethyl)-12-methyl-2,5,8,11,14,17,20,25-octakis(oxidanylidene)-3-propan-2-yl-1,4,7,10,13,16,19,24-octazabicyclo[24.3.0]nonacosan-23-yl]carbonylamino]propanoyl]amino]-3-phenyl-propanoyl]amino]-3-methyl-butanoyl]amino]ethanoylamino]-3-methyl-pentanoyl]amino]ethanoylamino]-3-oxidanyl-butanoyl]pyrrolidin-2-yl]carbonylamino]-3-methyl-pentanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-phenyl-propanoyl]amino]propanoyl]amino]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C101H139N23O27/c1-11-55(7)84(98(148)107-49-80(134)119-86(58(10)126)101(151)124-38-20-26-74(124)96(146)122-85(56(8)12-2)99(149)117-72(51-125)94(144)116-68(39-59-21-15-13-16-22-59)90(140)113-67(88(138)108-50-81(135)136)41-61-27-31-64(127)32-28-61)118-79(133)48-106-97(147)82(53(3)4)120-92(142)70(40-60-23-17-14-18-24-60)115-91(141)69(42-62-29-33-65(128)34-30-62)114-89(139)66-35-36-75(129)103-45-76(130)104-46-77(131)110-57(9)87(137)105-47-78(132)111-71(43-63-44-102-52-109-63)93(143)121-83(54(5)6)100(150)123-37-19-25-73(123)95(145)112-66/h13-18,21-24,27-34,44,52-58,66-74,82-86,125-128H,11-12,19-20,25-26,35-43,45-51H2,1-10H3,(H,102,109)(H,103,129)(H,104,130)(H,105,137)(H,106,147)(H,107,148)(H,108,138)(H,110,131)(H,111,132)(H,112,145)(H,113,140)(H,114,139)(H,115,141)(H,116,144)(H,117,149)(H,118,133)(H,119,134)(H,120,142)(H,121,143)(H,122,146)(H,135,136)/p+1/t55-,56-,57-,58+,66-,67-,68-,69-,70-,71-,72-,73-,74-,82-,83-,84-,85-,86-/m0/s1 |
| InChIKey | InChI | 1.03 | FRJVEVHOMWPHHN-UBTJVNBSSA-O |
| SMILES_CANONICAL | CACTVS | 3.370 | CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]3CCC(=O)NCC(=O)NCC(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc4c[nH]c[nH+]4)C(=O)N[C@@H](C(C)C)C(=O)N5CCC[C@H]5C(=O)N3)C(C)C)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N6CCC[C@H]6C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc7ccccc7)C(=O)N[C@@H](Cc8ccc(O)cc8)C(=O)NCC(O)=O |
| SMILES | CACTVS | 3.370 | CC[CH](C)[CH](NC(=O)CNC(=O)[CH](NC(=O)[CH](Cc1ccccc1)NC(=O)[CH](Cc2ccc(O)cc2)NC(=O)[CH]3CCC(=O)NCC(=O)NCC(=O)N[CH](C)C(=O)NCC(=O)N[CH](Cc4c[nH]c[nH+]4)C(=O)N[CH](C(C)C)C(=O)N5CCC[CH]5C(=O)N3)C(C)C)C(=O)NCC(=O)N[CH]([CH](C)O)C(=O)N6CCC[CH]6C(=O)N[CH]([CH](C)CC)C(=O)N[CH](CO)C(=O)N[CH](Cc7ccccc7)C(=O)N[CH](Cc8ccc(O)cc8)C(=O)NCC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc3ccc(cc3)O)C(=O)NCC(=O)O)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](Cc5ccc(cc5)O)NC(=O)[C@@H]6CCC(=O)NCC(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N7CCC[C@H]7C(=O)N6)C(C)C)Cc8c[nH]c[nH+]8)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCC(C)C(C(=O)NCC(=O)NC(C(C)O)C(=O)N1CCCC1C(=O)NC(C(C)CC)C(=O)NC(CO)C(=O)NC(Cc2ccccc2)C(=O)NC(Cc3ccc(cc3)O)C(=O)NCC(=O)O)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(Cc4ccccc4)NC(=O)C(Cc5ccc(cc5)O)NC(=O)C6CCC(=O)NCC(=O)NCC(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N7CCCC7C(=O)N6)C(C)C)Cc8c[nH]c[nH+]8)C |
