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BioLiP

PDB CCD ID: S1P
Number of entries in BioLiP: 29
Chemical formula: C18 H38 N O5 P
InChI: InChI=1S/C18H38NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)17(19)16-24-25(21,22)23/h14-15,17-18,20H,2-13,16,19H2,1H3,(H2,21,22,23)/b15-14+/t17-,18+/m0/s1
InChIKey: DUYSYHSSBDVJSM-KRWOKUGFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)O)N)O
OpenEye OEToolkits 1.7.0CCCCCCCCCCCCCC=CC(C(COP(=O)(O)O)N)O
CACTVS 3.352CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H](N)CO[P](O)(O)=O
CACTVS 3.352CCCCCCCCCCCCCC=C[CH](O)[CH](N)CO[P](O)(O)=O
ACDLabs 11.02O=P(OCC(N)C(O)/C=C/CCCCCCCCCCCCC)(O)O
Name:(2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate;
sphingosine 1-phosphate
ChEMBL: CHEMBL225155
ZINC: ZINC000008860500
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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