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BioLiP

PDB CCD ID: VPY
Number of entries in BioLiP: 2
Chemical formula: C23 H38 O3 S
InChI: InChI=1S/C23H38O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-21-22(25)20-24/h6-7,9-10,12-13,15-16,22,24-25H,2-5,8,11,14,17-21H2,1H3/b7-6-,10-9-,13-12-,16-15-/t22-/m1/s1
InChIKey: UUOPRYPOAXYNLX-NZRYSPDRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCCC=CCC=CCC=CCC=CCCCC(=O)SCC(CO)O
CACTVS 3.385CCCCCC=CCC=CCC=CCC=CCCCC(=O)SC[CH](O)CO
CACTVS 3.385CCCCC\C=C/C\C=C/C/C=C\C\C=C/CCCC(=O)SC[C@H](O)CO
ACDLabs 12.01S(C(=O)CCC[C@H]=CC[C@H]=CCC=[C@H]C[C@H]=[C@H]CCCCC)CC(O)CO
OpenEye OEToolkits 2.0.7CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)SC[C@@H](CO)O
Name:S-[(2R)-2,3-dihydroxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenethioate
ZINC: ZINC000027645633
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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