BioLiP

PDB

BioLiP

PDB CCD ID:

S7B

Number of entries in BioLiP:

Chemical formula:

C12 H12 O4

InChI:

InChI=1S/C12H12O4/c1-7-3-2-4-9(11(13)14)10(7)16-12(15)8-5-6-8/h2-4,8H,5-6H2,1H3,(H,13,14)

InChIKey:

RHIRFUJRCDAPMZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	Cc1cccc(c1OC(=O)C2CC2)C(=O)O
ACDLabs 10.04	O=C(Oc1c(cccc1C(=O)O)C)C2CC2
CACTVS 3.341	Cc1cccc(C(O)=O)c1OC(=O)C2CC2

Name:

2-[(cyclopropylcarbonyl)oxy]-3-methylbenzoic acid

ZINC:

ZINC000058649390

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).