BioLiP

PDB

BioLiP

PDB CCD ID:

LUB

Number of entries in BioLiP:

Chemical formula:

C9 H14 O4

InChI:

InChI=1S/C9H14O4/c1-2-3-7-8(9(11)12)6(4-10)5-13-7/h7,10H,2-5H2,1H3,(H,11,12)/t7-/m0/s1

InChIKey:

ZQVNOVXAPYHZNS-ZETCQYMHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCC[C@H]1C(=C(CO1)CO)C(=O)O
CACTVS 3.385	CCC[C@@H]1OCC(=C1C(O)=O)CO
OpenEye OEToolkits 2.0.7	CCCC1C(=C(CO1)CO)C(=O)O
CACTVS 3.385	CCC[CH]1OCC(=C1C(O)=O)CO

Name:

4-(Hydroxymethyl)-2-propylfuran-3-carboxylic acid

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).