SEQ2FUN

BioLiP

PDB CCD ID: 1K1
Number of entries in BioLiP: 1
Chemical formula: C46 H89 N2 O11 P
InChI: InChI=1S/C46H89N2O11P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-35-45(51)59-42(39-55-44(50)34-29-27-25-23-21-19-16-14-12-10-8-6-4-2)40-58-60(53,54)57-38-41(49)37-56-46(52)43(48)33-31-32-36-47/h17-18,41-43,49H,3-16,19-40,47-48H2,1-2H3,(H,53,54)/b18-17+/t41-,42-,43+/m1/s1
InChIKey: RAZCYGDQUBGNGD-FLVJYVQPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(COC(=O)C(CCCCN)N)O)OC(=O)CCCCCCCC=CCCCCCCCC
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](COC(=O)[C@H](CCCCN)N)O)OC(=O)CCCCCCC/C=C/CCCCCCCC
CACTVS 3.385CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OC[C@H](O)COC(=O)[C@@H](N)CCCCN)OC(=O)CCCCCCC\C=C\CCCCCCCC
CACTVS 3.385CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OC[CH](O)COC(=O)[CH](N)CCCCN)OC(=O)CCCCCCCC=CCCCCCCCC
Name:[(2R)-1-[[(2R)-3-[(2S)-2,6-bis(azanyl)hexanoyl]oxy-2-oxidanyl-propoxy]-oxidanyl-phosphoryl]oxy-3-hexadecanoyloxy-propan-2-yl] (E)-octadec-9-enoate
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).