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BioLiP

PDB CCD ID: YOG
Number of entries in BioLiP: 2
Chemical formula: C21 H40 O4
InChI: InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-20(18-22)19-23/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9-
InChIKey: UPWGQKDVAURUGE-KTKRTIGZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCCCCC/C=C\CCCCCCCC(=O)OC(CO)CO
CACTVS 3.385
OpenEye OEToolkits 2.0.7		CCCCCCCCC=CCCCCCCCC(=O)OC(CO)CO
CACTVS 3.385CCCCCCCC\C=C/CCCCCCCC(=O)OC(CO)CO
ACDLabs 12.01O(C(CO)CO)C(=O)CCCCCCC[C@H]=CCCCCCCCC
Name:1,3-dihydroxypropan-2-yl (9Z)-octadec-9-enoate
ChEMBL: CHEMBL3182200
ZINC: ZINC000032840817
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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