BioLiP

PDB

BioLiP

PDB CCD ID:

14U

Number of entries in BioLiP:

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:

Software	SMILES
ACDLabs 12.01	O=C(CCCCCCCCCCCCCCC)C(C(=O)O)C
CACTVS 3.370	CCCCCCCCCCCCCCCC(=O)[CH](C)C(O)=O
CACTVS 3.370	CCCCCCCCCCCCCCCC(=O)[C@H](C)C(O)=O
OpenEye OEToolkits 1.7.2	CCCCCCCCCCCCCCCC(=O)C(C)C(=O)O

Name:

(2S)-2-methyl-3-oxooctadecanoic acid

ZINC:

ZINC000098207921

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).