SEQ2FUN

BioLiP

PDB CCD ID: 9HO
Number of entries in BioLiP: 4
Chemical formula: C18 H32 O3
InChI: InChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14,17,19H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+/t17-/m1/s1
InChIKey: NPDSHTNEKLQQIJ-UINYOVNOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCC\C=C/C=C/[C@H](CCCCCCCC(=O)O)O
CACTVS 3.341CCCCCC=CC=C[CH](O)CCCCCCCC(O)=O
OpenEye OEToolkits 1.5.0CCCCCC=CC=CC(CCCCCCCC(=O)O)O
CACTVS 3.341CCCCC\C=C/C=C/[C@@H](O)CCCCCCCC(O)=O
ACDLabs 10.04O=C(O)CCCCCCCC(O)\C=C\C=C/CCCCC
Name:(9S,10E,12Z)-9-hydroxyoctadeca-10,12-dienoic acid
ChEMBL: CHEMBL1230670
DrugBank: DB07302
ZINC: ZINC000004655401
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).