PRD_002306
Summary
| Name: | (2S,5R,8S,11S,14R,17S,20S,22R,23S)-5-[(2E)-but-2-en-1-yl]-23-hydroxy-8-({1-[(3R)-3-hydroxy-2-methylbutan-2-yl]-1H-indol-3-yl}methyl)-14-[(4-hydroxy-3-nitrophenyl)methyl]-10,17,19,22-tetramethyl-2,11-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptaazabicyclo[18.3.1]tetracosane-3,6,9,12,15,18,24-heptone |
| Formula: | C54 H77 N9 O12 |
| Fomular weight: | 1044.242 |
| Component type: | peptide-like |
| Polymer sequences: | F7P, MLE, NIY, ALA, F7S, LEU, F7V |
| Non-polymer components: | |
| BIRD class: | Antimicrobial |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 12.01 | (2S,5R,8S,11S,14R,17S,20S,22R,23S)-5-[(2E)-but-2-en-1-yl]-23-hydroxy-8-({1-[(3R)-3-hydroxy-2-methylbutan-2-yl]-1H-indol-3-yl}methyl)-14-[(4-hydroxy-3-nitrophenyl)methyl]-10,17,19,22-tetramethyl-2,11-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptaazabicyclo[18.3.1]tetracosane-3,6,9,12,15,18,24-heptone |
| OpenEye OEToolkits | 2.0.6 | (2~{S},5~{S},8~{S},11~{S},14~{S},17~{S},20~{S},22~{S})-5-[(~{E})-but-2-enyl]-10,17,19,22-tetramethyl-8-[[1-[(3~{R})-2-methyl-3-oxidanyl-butan-2-yl]indol-3-yl]methyl]-2,11-bis(2-methylpropyl)-14-[(3-nitro-4-oxidanyl-phenyl)methyl]-23-oxidanyl-1,4,7,10,13,16,19-heptazabicyclo[18.3.1]tetracosane-3,6,9,12,15,18,24-heptone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(C1NC(C(NC(C(N3C(C(N(C(C(NC(C(NC(C(N(C1=O)C)CC(C)C)=O)Cc2cc(c(cc2)O)[N+]([O-])=O)=O)C)=O)C)CC(C)C3O)=O)CC(C)C)=O)C\C=C\C)=O)c5c4ccccc4n(c5)C(C(C)O)(C)C |
| InChI | InChI | 1.06 | InChI=1S/C54H77N9O12/c1-13-14-18-37-46(66)58-39(27-35-28-61(54(9,10)33(8)64)40-19-16-15-17-36(35)40)52(72)59(11)42(22-29(2)3)48(68)57-38(25-34-20-21-45(65)41(26-34)63(74)75)47(67)55-32(7)51(71)60(12)44-24-31(6)50(70)62(53(44)73)43(23-30(4)5)49(69)56-37/h13-17,19-21,26,28-33,37-39,42-44,50,64-65,70H,18,22-25,27H2,1-12H3,(H,55,67)(H,56,69)(H,57,68)(H,58,66)/b14-13+/t31-,32-,33+,37-,38-,39-,42-,43-,44-,50+/m0/s1 |
| InChIKey | InChI | 1.06 | INOZVACIAGQCKI-JCFPFECDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C/C=C/C[C@@H]1NC(=O)[C@H](CC(C)C)[N@]2[C@H](O)[C@@H](C)C[C@H](N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc3ccc(O)c(c3)[N+]([O-])=O)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc4cn(c5ccccc45)C(C)(C)[C@@H](C)O)NC1=O)C2=O |
| SMILES | CACTVS | 3.385 | CC=CC[CH]1NC(=O)[CH](CC(C)C)[N]2[CH](O)[CH](C)C[CH](N(C)C(=O)[CH](C)NC(=O)[CH](Cc3ccc(O)c(c3)[N+]([O-])=O)NC(=O)[CH](CC(C)C)N(C)C(=O)[CH](Cc4cn(c5ccccc45)C(C)(C)[CH](C)O)NC1=O)C2=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C/C=C/C[C@H]1C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N([C@H]2C[C@@H](C(N(C2=O)[C@H](C(=O)N1)CC(C)C)O)C)C)C)Cc3ccc(c(c3)[N+](=O)[O-])O)CC(C)C)C)Cc4cn(c5c4cccc5)C(C)(C)[C@@H](C)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC=CCC1C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C2CC(C(N(C2=O)C(C(=O)N1)CC(C)C)O)C)C)C)Cc3ccc(c(c3)[N+](=O)[O-])O)CC(C)C)C)Cc4cn(c5c4cccc5)C(C)(C)C(C)O |
