SEQ2FUN

BioLiP

PDB CCD ID: 78D
Number of entries in BioLiP: 0
Chemical formula: C16 H26 N2 O4
InChI: InChI=1S/C16H26N2O4/c19-15(20)11-7-5-3-1-2-4-6-8-13-22-16(21)14-10-9-12-17-18-14/h1-2,4,6,14,17-18H,3,5,7-13H2,(H,19,20)/b2-1+,6-4+/t14-/m0/s1
InChIKey: HHGDWBRCYRMYJG-KHIPGEDFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6C1CC(NNC1)C(=O)OCCC=CC=CCCCCC(=O)O
CACTVS 3.385OC(=O)CCCC\C=C\C=C\CCOC(=O)[C@@H]1CCCNN1
OpenEye OEToolkits 2.0.6C1C[C@H](NNC1)C(=O)OCC/C=C/C=C/CCCCC(=O)O
ACDLabs 12.01N1NCCCC1C(OCC[C@H]=[C@H][C@H]=[C@H]CCCCC(=O)O)=O
CACTVS 3.385OC(=O)CCCCC=CC=CCCOC(=O)[CH]1CCCNN1
Name:(6E,8E)-11-{[(3S)-hexahydropyridazine-3-carbonyl]oxy}undeca-6,8-dienoic acid
ZINC: ZINC000584905025
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).