PRD_000193
Summary
| Name: | Capreomycin IA |
| Formula: | C25 H44 N14 O8 |
| Fomular weight: | 668.706 |
| Component type: | peptide-like |
| Polymer sequences: | KBE, DPP, UAL, MYN, DPP, SER |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 12.01 | (3S)-3,6-diamino-N-{[(2S,5R,8Z,11S,15R)-15-amino-11-[(4R)-2-amino-1,4,5,6-tetrahydropyrimidin-4-yl]-8-[(carbamoylamino)methylidene]-2-(hydroxymethyl)-3,6,9,12,16-pentaoxo-1,4,7,10,13-pentaazacyclohexadecan-5-yl]methyl}hexanamide |
| OpenEye OEToolkits | 1.7.6 | (3S)-N-[[(2S,5S,8Z,11S,15S)-8-[(aminocarbonylamino)methylidene]-15-azanyl-11-[(4R)-2-azanyl-1,4,5,6-tetrahydropyrimidin-4-yl]-2-(hydroxymethyl)-3,6,9,12,16-pentakis(oxidanylidene)-1,4,7,10,13-pentazacyclohexadec-5-yl]methyl]-3,6-bis(azanyl)hexanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1NC(C(=O)NC(C(=O)NC(\C(=O)NC(C(=O)NCC1N)C2N=C(N)NCC2)=C/NC(=O)N)CNC(=O)CC(N)CCCN)CO |
| InChI | InChI | 1.03 | InChI=1S/C25H44N14O8/c26-4-1-2-11(27)6-17(41)32-8-14-20(43)35-15(9-34-25(30)47)21(44)39-18(13-3-5-31-24(29)38-13)23(46)33-7-12(28)19(42)37-16(10-40)22(45)36-14/h9,11-14,16,18,40H,1-8,10,26-28H2,(H,32,41)(H,33,46)(H,35,43)(H,36,45)(H,37,42)(H,39,44)(H3,29,31,38)(H3,30,34,47) |
| InChIKey | InChI | 1.03 | JNIIDKODPGHQSS-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | NCCC[C@H](N)CC(=O)NC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](N)CNC(=O)[C@@H](NC(=O)\C(NC1=O)=C\NC(N)=O)[C@H]2CCNC(=N2)N |
| SMILES | CACTVS | 3.370 | NCCC[CH](N)CC(=O)NC[CH]1NC(=O)[CH](CO)NC(=O)[CH](N)CNC(=O)[CH](NC(=O)C(NC1=O)=CNC(N)=O)[CH]2CCNC(=N2)N |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C1CNC(=N[C@H]1[C@H]2C(=O)NC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N/C(=C\NC(=O)N)/C(=O)N2)CNC(=O)C[C@H](CCCN)N)CO)N)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | C1CNC(=NC1C2C(=O)NCC(C(=O)NC(C(=O)NC(C(=O)NC(=CNC(=O)N)C(=O)N2)CNC(=O)CC(CCCN)N)CO)N)N |
