PRD_000162
Summary
| Name: | Chrysospermin-C |
| Formula: | C91 H142 N22 O23 |
| Fomular weight: | 1912.235 |
| Component type: | peptide-like |
| Polymer sequences: | ACE, PHE, AIB, SER, AIB, DIV, LEU, GLN, GLY, AIB, AIB, ALA, ALA, AIB, PRO, AIB, AIB, AIB, GLN, TPL |
| Non-polymer components: | |
| BIRD class: | Antibiotic |
| Represented as: | polymer |
| Compound Details: | CHRYSOSPERMIN C IS LINEAR PEPTIDE, A MEMBER OF THE PEPTAIBOL FAMILY OF MEMBRANE CHANNEL FORMING PEPTIDES. HERE, CHRYSOSPERMIN C IS REPRESENTED BY THE SEQUENCE (SEQRES) |
| Description: | CHRYSOSPERMIN C IS A NONADECAMERIC HELICAL PEPTIDE. THE N-TERM IS ACETYLATED (RESIDUE 0) |
| Families: | FAM_000065 |
| Program | Version | Name |
| OpenEye OEToolkits | 1.7.6 | (2S)-2-[[(2S)-2-[[(2R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-acetamido-3-phenyl-propanoyl]amino]-2-methyl-propanoyl]amino]-3-oxidanyl-propanoyl]amino]-2-methyl-propanoyl]amino]-2-methyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-N-[2-[[1-[[1-[[(2S)-1-[[(2S)-1-[[1-[(2S)-2-[[1-[[1-[[1-[[(2S)-5-azanyl-1-[[(2S)-1-(1H-indol-3-yl)-3-oxidanyl-propan-2-yl]amino]-1,5-bis(oxidanylidene)pentan-2-yl]amino]-2-methyl-1-oxidanylidene-propan-2-yl]amino]-2-methyl-1-oxidanylidene-propan-2-yl]amino]-2-methyl-1-oxidanylidene-propan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-2-methyl-1-oxidanylidene-propan-2-yl]amino]-2-methyl-1-oxidanylidene-propan-2-yl]amino]-2-oxidanylidene-ethyl]pentanediamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C91H142N22O23/c1-24-91(23,112-80(134)88(17,18)107-72(126)61(47-115)103-75(129)83(7,8)106-71(125)60(98-51(6)116)42-52-31-26-25-27-32-52)81(135)102-59(41-48(2)3)70(124)100-57(36-38-63(92)117)68(122)95-45-65(119)104-86(13,14)77(131)109-84(9,10)74(128)97-49(4)66(120)96-50(5)67(121)105-90(21,22)82(136)113-40-30-35-62(113)73(127)108-87(15,16)78(132)111-89(19,20)79(133)110-85(11,12)76(130)101-58(37-39-64(93)118)69(123)99-54(46-114)43-53-44-94-56-34-29-28-33-55(53)56/h25-29,31-34,44,48-50,54,57-62,94,114-115H,24,30,35-43,45-47H2,1-23H3,(H2,92,117)(H2,93,118)(H,95,122)(H,96,120)(H,97,128)(H,98,116)(H,99,123)(H,100,124)(H,101,130)(H,102,135)(H,103,129)(H,104,119)(H,105,121)(H,106,125)(H,107,126)(H,108,127)(H,109,131)(H,110,133)(H,111,132)(H,112,134)/t49-,50-,54-,57-,58-,59-,60-,61-,62-,91+/m0/s1 |
| InChIKey | InChI | 1.03 | LUHAJQGZRAIJDS-VVCGERNOSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC[C@@](C)(NC(=O)C(C)(C)NC(=O)[C@H](CO)NC(=O)C(C)(C)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NC(C)(C)C(=O)N2CCC[C@H]2C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CO)Cc3c[nH]c4ccccc34 |
| SMILES | CACTVS | 3.370 | CC[C](C)(NC(=O)C(C)(C)NC(=O)[CH](CO)NC(=O)C(C)(C)NC(=O)[CH](Cc1ccccc1)NC(C)=O)C(=O)N[CH](CC(C)C)C(=O)N[CH](CCC(N)=O)C(=O)NCC(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[CH](C)C(=O)N[CH](C)C(=O)NC(C)(C)C(=O)N2CCC[CH]2C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[CH](CCC(N)=O)C(=O)N[CH](CO)Cc3c[nH]c4ccccc34 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC[C@](C)(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)NCC(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](Cc2c[nH]c3c2cccc3)CO)NC(=O)C(C)(C)NC(=O)[C@H](CO)NC(=O)C(C)(C)NC(=O)[C@H](Cc4ccccc4)NC(=O)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCC(C)(C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)NCC(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)(C)C(=O)N1CCCC1C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(CCC(=O)N)C(=O)NC(Cc2c[nH]c3c2cccc3)CO)NC(=O)C(C)(C)NC(=O)C(CO)NC(=O)C(C)(C)NC(=O)C(Cc4ccccc4)NC(=O)C |
