SEQ2FUN

BioLiP

PDB CCD ID: ERA
Number of entries in BioLiP: 1
Chemical formula: C41 H75 N O3
InChI: InChI=1S/C41H75NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-41(45)42-39(38-43)40(44)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2/h11,13,15,17,25,27,34,36,39-40,43-44H,3-10,12,14,16,18-24,26,28-33,35,37-38H2,1-2H3,(H,42,45)/b13-11+,17-15+,27-25-,36-34+/t39-,40-/m0/s1
InChIKey: LEGJBMXBXUBUBR-HYJMHJGISA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CCCCCCCCCCCCC/C=C/C(C(CO)NC(=O)CCCCC/C=C\CCCCCC/C=C/C=C/CCCCC)O
ACDLabs 12.01O=C(NC(CO)C(O)/C=C/CCCCCCCCCCCCC)CCCCC\C=C/CCCCCC\C=C\C=C\CCCCC
OpenEye OEToolkits 1.7.0CCCCCCCCCCCCCC=CC(C(CO)NC(=O)CCCCCC=CCCCCCCC=CC=CCCCCC)O
CACTVS 3.370CCCCCCCCCCCCCC=C[CH](O)[CH](CO)NC(=O)CCCCCC=CCCCCCCC=CC=CCCCCC
CACTVS 3.370CCCCCCCCCCCCC/C=C/[C@H](O)[C@H](CO)NC(=O)CCCCC\C=C/CCCCCC\C=C\C=C\CCCCC
Name:(7Z,15E,17E)-N-[(2S,3S,4E)-1,3-dihydroxyoctadec-4-en-2-yl]tricosa-7,15,17-trienamide
ZINC: ZINC000098208846
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).