SEQ2FUN

BioLiP

PDB CCD ID: 4HD
Number of entries in BioLiP: 2
Chemical formula: C22 H32 O3
InChI: InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)19-20-22(24)25/h3-4,6-7,9-10,12-13,15-18,21,23H,2,5,8,11,14,19-20H2,1H3,(H,24,25)/b4-3-,7-6-,10-9-,13-12-,16-15-,18-17+/t21-/m1/s1
InChIKey: IFRKCNPQVIJFAQ-HBUOOPIGSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC\C=C/C/C=C\C\C=C/C/C=C\C\C=C/C=C/[C@@H](O)CCC(O)=O
ACDLabs 10.04O=C(O)CCC(O)\C=C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
OpenEye OEToolkits 1.5.0CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C=C/[C@H](CCC(=O)O)O
CACTVS 3.341CCC=CCC=CCC=CCC=CCC=CC=C[CH](O)CCC(O)=O
OpenEye OEToolkits 1.5.0CCC=CCC=CCC=CCC=CCC=CC=CC(CCC(=O)O)O
Name:(4S,5E,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoic acid
DrugBank: DB07111
ZINC: ZINC000028135475
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).