PRD_001018
Cepafungin I
| Created: | 2013-01-25 |
| Last modified: | 2023-11-03 |
PRD_001018 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).
The representative PDB ID is 4FZC.
Find Related PDB Entries |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 86 |
| Chiral Atom Count | 5 |
| Bond Count | 86 |
| Aromatic Bond Count | 0 |
Chemical Component Summary | |
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| Name | Cepafungin I |
| Systematic Name (OpenEye OEToolkits) | (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 |
| Formula | C28 H48 N4 O6 |
| Molecular Weight | 536.704 |
| Type | PEPTIDE-LIKE |
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 |
| 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 | 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 |
| Canonical SMILES | 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 |
| Canonical SMILES | 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 |
| 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 |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 72200947 |
