PRD_001047
Summary
| Name: | (2E,4E)-N-[(2R,3S)-1-{[(5S,8S,9E)-2,7-dioxo-5-(propan-2-yl)-1,6-diazacyclododec-9-en-8-yl]amino}-3-hydroxy-1-oxobutan-2-yl]dodeca-2,4-dienamide |
| Formula: | C29 H48 N4 O5 |
| Fomular weight: | 532.715 |
| Component type: | peptide-like |
| Polymer sequences: | MH9, THR, LYH, 0JT |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Families: | FAM_900022 |
| Program | Version | Name |
| ACDLabs | 12.01 | (2E,4E)-N-[(2R,3S)-1-{[(5S,8S,9E)-2,7-dioxo-5-(propan-2-yl)-1,6-diazacyclododec-9-en-8-yl]amino}-3-hydroxy-1-oxobutan-2-yl]dodeca-2,4-dienamide |
| OpenEye OEToolkits | 1.7.6 | (2E,4E)-N-[(2S,3R)-1-[[(5R,8S,9E)-2,7-bis(oxidanylidene)-5-propan-2-yl-1,6-diazacyclododec-9-en-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/CCCCCCC)NC(C(=O)NC1C(=O)NC(CCC(=O)NCCC=C1)C(C)C)C(O)C |
| InChI | InChI | 1.03 | InChI=1S/C29H48N4O5/c1-5-6-7-8-9-10-11-12-13-17-26(36)33-27(22(4)34)29(38)32-24-16-14-15-20-30-25(35)19-18-23(21(2)3)31-28(24)37/h11-14,16-17,21-24,27,34H,5-10,15,18-20H2,1-4H3,(H,30,35)(H,31,37)(H,32,38)(H,33,36) |
| InChIKey | InChI | 1.03 | MGEZRZOOXBAZBQ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CCCCCCC/C=C/C=C/C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H]1\C=C\CCNC(=O)CC[C@@H](NC1=O)C(C)C |
| SMILES | CACTVS | 3.370 | CCCCCCCC=CC=CC(=O)N[CH]([CH](C)O)C(=O)N[CH]1C=CCCNC(=O)CC[CH](NC1=O)C(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCCCCCC/C=C/C=C/C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H]1/C=C/CCNC(=O)CC[C@@H](NC1=O)C(C)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCCCCCCC=CC=CC(=O)NC(C(C)O)C(=O)NC1C=CCCNC(=O)CCC(NC1=O)C(C)C |
