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BioLiP

PDB CCD ID: 97N
Number of entries in BioLiP: 9
Chemical formula: C19 H36 O4
InChI: InChI=1S/C19H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-17-18(21)16-20/h7-8,18,20-21H,2-6,9-17H2,1H3/b8-7-/t18-/m0/s1
InChIKey: KVYUBFKSKZWZSV-ZEVQVBBLSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)CO
OpenEye OEToolkits 1.9.2CCCCCCC=CCCCCCCCC(=O)OCC(CO)O
OpenEye OEToolkits 1.9.2CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO)O
CACTVS 3.385CCCCCCC=CCCCCCCCC(=O)OC[CH](O)CO
ACDLabs 12.01CCCCCC\C=C/CCCCCCCC(=O)OCC(O)CO
Name:(2S)-2,3-dihydroxypropyl (9Z)-hexadec-9-enoate
ZINC: ZINC000032840893
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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