SEQ2FUN

BioLiP

PDB CCD ID: MFJ
Number of entries in BioLiP: 1
Chemical formula: C23 H29 O4 P
InChI: InChI=1S/C23H29O4P/c1-2-3-4-5-6-7-8-9-10-13-19-27-23(28(24,25)26)22-18-14-16-20-15-11-12-17-21(20)22/h4-5,8-18,23H,2-3,6-7,19H2,1H3,(H2,24,25,26)/b5-4-,9-8-,13-10+/t23-/m1/s1
InChIKey: NQBCLJOVYMZXNE-MNTXUOLASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCC=CCCC=CC=CCOC(c1cccc2c1cccc2)P(=O)(O)O
OpenEye OEToolkits 2.0.7CCC/C=C\CC/C=C\C=C\CO[C@@H](c1cccc2c1cccc2)P(=O)(O)O
CACTVS 3.385CCCC=CCCC=CC=CCO[CH](c1cccc2ccccc12)[P](O)(O)=O
CACTVS 3.385CCC\C=C/CC\C=C/C=C/CO[C@@H](c1cccc2ccccc12)[P](O)(O)=O
ACDLabs 12.01c1ccc2c(cccc2c1)C(OCC=[C@H]/C=C\CC/C=C\CCC)P(=O)(O)O
Name:[(R)-{[(2E,4Z,8Z)-dodeca-2,4,8-trien-1-yl]oxy}(naphthalen-1-yl)methyl]phosphonic acid
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).