PRD_001018
Summary
| Name: | Cepafungin I |
| Formula: | C28 H48 N4 O6 |
| Fomular weight: | 536.704 |
| Component type: | peptide-like |
| Polymer sequences: | 0W5, THR, LYO, 0W6 |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Families: | FAM_900022 |
| Program | Version | Name |
| ACDLabs | 12.01 | (2E,4E)-N-[(2R,3S)-3-hydroxy-1-{[(5R,8S,10S)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododecan-8-yl]amino}-1-oxobutan-2-yl]-11-methyldodeca-2,4-dienamide |
| OpenEye OEToolkits | 1.7.6 | (2E,4E)-11-methyl-N-[(2S,3R)-1-[[(5S,8S,10S)-5-methyl-10-oxidanyl-2,7-bis(oxidanylidene)-1,6-diazacyclododec-8-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]dodeca-2,4-dienamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(\C=C\C=C/CCCCCC(C)C)NC(C(=O)NC1C(=O)NC(CCC(=O)NCCC(O)C1)C)C(O)C |
| InChI | InChI | 1.03 | InChI=1S/C28H48N4O6/c1-19(2)12-10-8-6-5-7-9-11-13-25(36)32-26(21(4)33)28(38)31-23-18-22(34)16-17-29-24(35)15-14-20(3)30-27(23)37/h7,9,11,13,19-23,26,33-34H,5-6,8,10,12,14-18H2,1-4H3,(H,29,35)(H,30,37)(H,31,38)(H,32,36) |
| InChIKey | InChI | 1.03 | PTTDGJXJAAVFQV-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)CCCCC/C=C/C=C/C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H]1C[C@@H](O)CCNC(=O)CC[C@H](C)NC1=O |
| SMILES | CACTVS | 3.370 | CC(C)CCCCCC=CC=CC(=O)N[CH]([CH](C)O)C(=O)N[CH]1C[CH](O)CCNC(=O)CC[CH](C)NC1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@H]1CCC(=O)NCC[C@@H](C[C@@H](C(=O)N1)NC(=O)[C@H]([C@@H](C)O)NC(=O)/C=C/C=C/CCCCCC(C)C)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC1CCC(=O)NCCC(CC(C(=O)N1)NC(=O)C(C(C)O)NC(=O)C=CC=CCCCCCC(C)C)O |
