SEQ2FUN

BioLiP

PDB CCD ID: SQS
Number of entries in BioLiP: 3
Chemical formula: C18 H37 N O2
InChI: InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/b15-14+/t17-,18+/m0/s1
InChIKey: WWUZIQQURGPMPG-KRWOKUGFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCCCCCCCCCCCCC=CC(C(CO)N)O
CACTVS 3.370CCCCCCCCCCCCCC=C[CH](O)[CH](N)CO
ACDLabs 12.01OCC(N)C(O)/C=C/CCCCCCCCCCCCC
OpenEye OEToolkits 1.7.6CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)N)O
CACTVS 3.370CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO
Name:(2S,3R,4E)-2-aminooctadec-4-ene-1,3-diol;
D-Sphingosine
ChEMBL: CHEMBL67166
DrugBank: DB03203
ZINC: ZINC000008195650
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).