SEQ2FUN

BioLiP

PDB CCD ID: T25
Number of entries in BioLiP: 4
Chemical formula: C18 H32 O3
InChI: InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/b11-8-/t16-,17+/m0/s1
InChIKey: CCPPLLJZDQAOHD-BEBBCNLGSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(O)CCCCCCC/C=C\CC1OC1CCCCC
CACTVS 3.341CCCCC[C@@H]1O[C@@H]1C\C=C/CCCCCCCC(O)=O
CACTVS 3.341CCCCC[CH]1O[CH]1CC=CCCCCCCCC(O)=O
OpenEye OEToolkits 1.5.0CCCCCC1C(O1)CC=CCCCCCCCC(=O)O
OpenEye OEToolkits 1.5.0CCCCC[C@H]1[C@H](O1)C\C=C/CCCCCCCC(=O)O
Name:(9Z)-11-[(2R,3S)-3-pentyloxiran-2-yl]undec-9-enoic acid;
12R,13S-epoxy-9(Z)-octadecenoic acid
ZINC: ZINC000004097549
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).