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BioLiP

PDB CCD ID: KW0
Number of entries in BioLiP: 2
Chemical formula: C26 H50 N O9 P
InChI: InChI=1S/C26H50NO9P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)34-21-23(20-33-4-2)36-37(31,32)35-22-24(27)26(29)30/h11-12,23-24H,3-10,13-22,27H2,1-2H3,(H,29,30)(H,31,32)/b12-11-/t23-,24+/m1/s1
InChIKey: GBVRPEHKCBAZPS-ZZKNSMQJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCCCCCC=CCCCCCCCC(=O)OCC(COCC)OP(=O)(O)OCC(C(=O)O)N
CACTVS 3.385CCCCCCCCC=CCCCCCCCC(=O)OC[CH](COCC)O[P](O)(=O)OC[CH](N)C(O)=O
CACTVS 3.385CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](COCC)O[P](O)(=O)OC[C@H](N)C(O)=O
OpenEye OEToolkits 2.0.7CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COCC)OP(=O)(O)OC[C@@H](C(=O)O)N
Name:(2~{S})-2-azanyl-3-[[(2~{R})-1-ethoxy-3-[(~{Z})-octadec-9-enoyl]oxy-propan-2-yl]oxy-oxidanyl-phosphoryl]oxy-propanoic acid
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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