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BioLiP

PDB CCD ID: 14U
Number of entries in BioLiP: 2
Chemical formula: C19 H36 O3
InChI: InChI=1S/C19H36O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20)17(2)19(21)22/h17H,3-16H2,1-2H3,(H,21,22)/t17-/m0/s1
InChIKey: CTAVBSJDGRRDNY-KRWDZBQOSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(CCCCCCCCCCCCCCC)C(C(=O)O)C
CACTVS 3.370CCCCCCCCCCCCCCCC(=O)[CH](C)C(O)=O
CACTVS 3.370CCCCCCCCCCCCCCCC(=O)[C@H](C)C(O)=O
OpenEye OEToolkits 1.7.2CCCCCCCCCCCCCCCC(=O)C(C)C(=O)O
Name:(2S)-2-methyl-3-oxooctadecanoic acid
ZINC: ZINC000098207921
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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