SEQ2FUN

BioLiP

PDB CCD ID: A1A43
Number of entries in BioLiP: 14
Chemical formula: C31 H63 N2 O6 P
InChI: InChI=1S/C31H63N2O6P/c1-3-5-7-9-11-13-14-15-17-18-20-22-24-30(34)29(28-39-40(36,37)38-27-26-32)33-31(35)25-23-21-19-16-12-10-8-6-4-2/h22,24,29-30,34H,3-21,23,25-28,32H2,1-2H3,(H,33,35)(H,36,37)/b24-22+/t29-,30+/m0/s1
InChIKey: ZIEWVPJUBVRCAL-DQBIDPIGSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCCCCCCCCCCC=C[CH](O)[CH](CO[P](O)(=O)OCCN)NC(=O)CCCCCCCCCCC
CACTVS 3.385CCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[P](O)(=O)OCCN)NC(=O)CCCCCCCCCCC
OpenEye OEToolkits 2.0.7CCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)OCCN)NC(=O)CCCCCCCCCCC)O
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCC=CC(C(COP(=O)(O)OCCN)NC(=O)CCCCCCCCCCC)O
ACDLabs 14.52NCCOP(O)(=O)OCC(NC(=O)CCCCCCCCCCC)C(O)\C=C\CCCCCCCCCCCC
Name:2-aminoethyl (2S,3R,4E)-2-dodecanamido-3-hydroxyheptadec-4-en-1-yl hydrogen (S)-phosphate
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).