PRD_000920
Summary
| Name: | SAMAROSPORIN I |
| Formula: | C77 H120 N16 O19 |
| Fomular weight: | 1573.872 |
| Component type: | peptide-like |
| Polymer sequences: | ACE, PHE, AIB, AIB, AIB, VAL, GLY, LEU, AIB, AIB, HYP, GLN, DIV, HYP, AIB, PHL |
| Non-polymer components: | |
| BIRD class: | Antibiotic |
| Represented as: | polymer |
| Families: | FAM_000065 |
| Program | Version | Name |
| ACDLabs | 12.01 | There are more than 8 acyclic senior suffix groups! |
| OpenEye OEToolkits | 1.7.6 | (2S)-2-[[(2S,4R)-1-[2-[[2-[[(2S)-2-[2-[[(2S)-2-[[2-[[2-[[2-[[(2S)-2-acetamido-3-phenyl-propanoyl]amino]-2-methyl-propanoyl]amino]-2-methyl-propanoyl]amino]-2-methyl-propanoyl]amino]-3-methyl-butanoyl]amino]ethanoylamino]-4-methyl-pentanoyl]amino]-2-methyl-propanoyl]amino]-2-methyl-propanoyl]-4-oxidanyl-pyrrolidin-2-yl]carbonylamino]-N-[(2R)-2-methyl-1-[(2S,4R)-2-[[2-methyl-1-oxidanylidene-1-[[(2S)-1-oxidanyl-3-phenyl-propan-2-yl]amino]propan-2-yl]carbamoyl]-4-oxidanyl-pyrrolidin-1-yl]-1-oxidanylidene-butan-2-yl]pentanediamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1CC(O)CC1C(=O)NC(C(=O)NC(C(=O)N3C(C(=O)NC(C(=O)NC(Cc2ccccc2)CO)(C)C)CC(O)C3)(C)CC)CCC(=O)N)(C)C)(C)C)CC(C)C)C(C)C)(C)C)(C)C)(C)C)C(NC(=O)C)Cc4ccccc4 |
| InChI | InChI | 1.03 | InChI=1S/C77H120N16O19/c1-20-77(19,70(112)93-40-49(97)37-54(93)62(104)87-71(7,8)64(106)81-47(41-94)34-45-27-23-21-24-28-45)88-58(100)50(31-32-55(78)98)83-61(103)53-36-48(96)39-92(53)69(111)76(17,18)91-67(109)74(13,14)85-59(101)51(33-42(2)3)82-56(99)38-79-63(105)57(43(4)5)84-65(107)72(9,10)89-68(110)75(15,16)90-66(108)73(11,12)86-60(102)52(80-44(6)95)35-46-29-25-22-26-30-46/h21-30,42-43,47-54,57,94,96-97H,20,31-41H2,1-19H3,(H2,78,98)(H,79,105)(H,80,95)(H,81,106)(H,82,99)(H,83,103)(H,84,107)(H,85,101)(H,86,102)(H,87,104)(H,88,100)(H,89,110)(H,90,108)(H,91,109)/t47-,48+,49+,50-,51-,52-,53-,54-,57-,77+/m0/s1 |
| InChIKey | InChI | 1.03 | LSJHBSMFQYTUER-NJKXWHAQSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC[C@@](C)(NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[C@H](Cc2ccccc2)NC(C)=O)C(C)C)C(=O)N3C[C@H](O)C[C@H]3C(=O)NC(C)(C)C(=O)N[C@H](CO)Cc4ccccc4 |
| SMILES | CACTVS | 3.370 | CC[C](C)(NC(=O)[CH](CCC(N)=O)NC(=O)[CH]1C[CH](O)CN1C(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[CH](CC(C)C)NC(=O)CNC(=O)[CH](NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[CH](Cc2ccccc2)NC(C)=O)C(C)C)C(=O)N3C[CH](O)C[CH]3C(=O)NC(C)(C)C(=O)N[CH](CO)Cc4ccccc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC[C@](C)(C(=O)N1C[C@@H](C[C@H]1C(=O)NC(C)(C)C(=O)N[C@@H](Cc2ccccc2)CO)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]3C[C@H](CN3C(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[C@H](Cc4ccccc4)NC(=O)C)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCC(C)(C(=O)N1CC(CC1C(=O)NC(C)(C)C(=O)NC(Cc2ccccc2)CO)O)NC(=O)C(CCC(=O)N)NC(=O)C3CC(CN3C(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(Cc4ccccc4)NC(=O)C)O |
