BioLiP

PDB

BioLiP

PDB CCD ID:

BYS

Number of entries in BioLiP:

Chemical formula:

C19 H18 O6

InChI:

InChI=1S/C19H18O6/c20-18(21)14(8-12-4-2-1-3-5-12)15(19(22)23)9-13-6-7-16-17(10-13)25-11-24-16/h1-7,10,14-15H,8-9,11H2,(H,20,21)(H,22,23)/t14-,15-/m0/s1

InChIKey:

ASEJDWRSZYAIOT-GJZGRUSLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1ccc(cc1)C[C@@H]([C@H](Cc2ccc3c(c2)OCO3)C(=O)O)C(=O)O
CACTVS 3.341	OC(=O)[CH](Cc1ccccc1)[CH](Cc2ccc3OCOc3c2)C(O)=O
OpenEye OEToolkits 1.5.0	c1ccc(cc1)CC(C(Cc2ccc3c(c2)OCO3)C(=O)O)C(=O)O
CACTVS 3.341	OC(=O)[C@@H](Cc1ccccc1)[C@H](Cc2ccc3OCOc3c2)C(O)=O
ACDLabs 10.04	O=C(O)C(Cc1ccccc1)C(C(=O)O)Cc2ccc3OCOc3c2

Name:

2-BENZO[1,3]DIOXOL-5-YLMETHYL-3-BENZYL-SUCCINIC ACID

ChEMBL:

CHEMBL1231535

DrugBank:

DB02450

ZINC:

ZINC000012080868

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).