PRD_001181
Summary
| Name: | GE23077 |
| Formula: | C31 H49 N9 O16 |
| Fomular weight: | 803.771 |
| Component type: | peptide-like |
| Polymer sequences: | 2RA, DSN, DVA, R2T, 2TL, 0QZ, FGL |
| Non-polymer components: | |
| BIRD class: | Antibiotic, Antimicrobial |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 12.01 | (2S,5R,8R,11R,14R,17S,21R)-14-[(1S,2R)-3-amino-1,2-dihydroxy-3-oxopropyl]-21-hydroxy-17-[(1S)-1-hydroxyethyl]-8-(hydroxymethyl)-5-{[(2-methylbut-2-enoyl)amino]methyl}-3,6,9,12,15,18,22-heptaoxo-11-(propan-2-yl)-1,4,7,10,13,16,19-heptaazacyclodocosane-2-carboxylic acid |
| OpenEye OEToolkits | 1.7.6 | (5R,8R,11R,14S,17R,21R)-14-[(1R,2S)-3-azanyl-1,2-bis(oxidanyl)-3-oxidanylidene-propyl]-8-(hydroxymethyl)-5-[(2-methylbut-2-enoylamino)methyl]-21-oxidanyl-17-[(1R)-1-oxidanylethyl]-3,6,9,12,15,18,22-heptakis(oxidanylidene)-11-propan-2-yl-1,4,7,10,13,16,19-heptazacyclodocosane-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(N)C(O)C(O)C1C(=O)NC(C(=O)NCC(O)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)C(C)C)CO)CNC(=O)\C(=C/C)C)C(=O)O)C(O)C |
| InChI | InChI | 1.03 | InChI=1S/C31H49N9O16/c1-6-11(4)23(47)33-7-13-24(48)36-14(9-41)25(49)37-16(10(2)3)28(52)39-18(20(44)21(45)22(32)46)29(53)38-17(12(5)42)27(51)34-8-15(43)26(50)40-19(31(55)56)30(54)35-13/h6,10,12-21,41-45H,7-9H2,1-5H3,(H2,32,46)(H,33,47)(H,34,51)(H,35,54)(H,36,48)(H,37,49)(H,38,53)(H,39,52)(H,40,50)(H,55,56) |
| InChIKey | InChI | 1.03 | TYJKJQLKDPSIMY-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C\C=C(C)/C(=O)NC[C@H]1NC(=O)[C@@H](NC(=O)[C@H](O)CNC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](CO)NC1=O)C(C)C)[C@@H](O)[C@H](O)C(N)=O)[C@@H](C)O)C(O)=O |
| SMILES | CACTVS | 3.385 | CC=C(C)C(=O)NC[CH]1NC(=O)[CH](NC(=O)[CH](O)CNC(=O)[CH](NC(=O)[CH](NC(=O)[CH](NC(=O)[CH](CO)NC1=O)C(C)C)[CH](O)[CH](O)C(N)=O)[CH](C)O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC=C(C)C(=O)NC[C@@H]1C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)NC[C@H](C(=O)NC(C(=O)N1)C(=O)O)O)[C@@H](C)O)[C@H]([C@@H](C(=O)N)O)O)C(C)C)CO |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC=C(C)C(=O)NCC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(C(=O)NC(C(=O)N1)C(=O)O)O)C(C)O)C(C(C(=O)N)O)O)C(C)C)CO |
