BioLiP

PDB

BioLiP

PDB CCD ID:

NHC

Number of entries in BioLiP:

Chemical formula:

C10 H14 O5

InChI:

InChI=1S/C10H14O5/c1-9(7(11)12)5-3-4-6(15-5)10(9,2)8(13)14/h5-6H,3-4H2,1-2H3,(H,11,12)(H,13,14)/t5-,6+,9+,10-

InChIKey:

NMTNUQBORQILRK-XCVPVQRUSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC1(C2CCC(C1(C)C(=O)O)O2)C(=O)O
ACDLabs 10.04	O=C(O)C1(C(C(=O)O)(C)C2OC1CC2)C
OpenEye OEToolkits 1.5.0	C[C@]1([C@H]2CC[C@@H]([C@]1(C)C(=O)O)O2)C(=O)O
CACTVS 3.341	C[C]1([CH]2CC[CH](O2)[C]1(C)C(O)=O)C(O)=O
CACTVS 3.341	C[C@]1([C@H]2CC[C@H](O2)[C@]1(C)C(O)=O)C(O)=O

Name:

(1R,2S,3R,4S)-2,3-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid;
Cantharidic acid

ChEMBL:

CHEMBL1234720

ZINC:

ZINC000013783286

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).