BioLiP

PDB

BioLiP

PDB CCD ID:

OR6

Number of entries in BioLiP:

Chemical formula:

C9 H14 O4

InChI:

InChI=1S/C9H14O4/c1-3-4-5-7(9(12)13)6(2)8(10)11/h7H,2-5H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1

InChIKey:

ULDVOPUXMRCBDH-ZETCQYMHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCCCC(C(=C)C(=O)O)C(=O)O
OpenEye OEToolkits 2.0.7	CCCC[C@@H](C(=C)C(=O)O)C(=O)O
CACTVS 3.385	CCCC[CH](C(O)=O)C(=C)C(O)=O
CACTVS 3.385	CCCC[C@H](C(O)=O)C(=C)C(O)=O

Name:

(2~{S})-2-butyl-3-methylidene-butanedioic acid

ChEMBL:

CHEMBL3359155

ZINC:

ZINC000034202661

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).