SEQ2FUN

BioLiP

PDB CCD ID: CH5
Number of entries in BioLiP: 6
Chemical formula: C8 H21 N O6 P
InChI: InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/p+1/t8-/m1/s1
InChIKey: SUHOQUVVVLNYQR-MRVPVSSYSA-O
SMILES:
SoftwareSMILES
CACTVS 3.341C[N+](C)(C)CCO[P@@](O)(=O)OC[C@H](O)CO
CACTVS 3.341C[N+](C)(C)CCO[P](O)(=O)OC[CH](O)CO
OpenEye OEToolkits 1.5.0C[N+](C)(C)CCOP(=O)(O)OCC(CO)O
OpenEye OEToolkits 1.5.0C[N+](C)(C)CCO[P@](=O)(O)OC[C@@H](CO)O
ACDLabs 10.04O=P(OCC(O)CO)(OCC[N+](C)(C)C)O
Name:2-(((R)-2,3-DIHYDROXYPROPYL)PHOSPHORYLOXY)-N,N,N-TRIMETHYLETHANAMINIUM;
GLYCERO-3-PHOSPHOCHOLINE
ZINC: ZINC000001532714
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).