BioLiP

PDB

BioLiP

PDB CCD ID:

6C0

Number of entries in BioLiP:

Chemical formula:

C18 H16 Cl2 N2 O5

InChI:

InChI=1S/C18H16Cl2N2O5/c1-26-18(25)16-11(17(20)13(24)8-12(16)23)3-5-15-21-6-7-22(15)9-10-2-4-14(19)27-10/h2,4,6-8,23-24H,3,5,9H2,1H3

InChIKey:

HIYQDMHJUHUDDN-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.4	COC(=O)c1c(cc(c(c1CCc2nccn2Cc3ccc(o3)Cl)Cl)O)O
ACDLabs 12.01	COC(c1c(c(c(cc1O)O)Cl)CCc2n(ccn2)Cc3oc(cc3)Cl)=O
CACTVS 3.385	COC(=O)c1c(O)cc(O)c(Cl)c1CCc2nccn2Cc3oc(Cl)cc3

Name:

methyl 3-chloro-2-(2-{1-[(5-chlorofuran-2-yl)methyl]-1H-imidazol-2-yl}ethyl)-4,6-dihydroxybenzoate

ChEMBL:

CHEMBL3804872

ZINC:

ZINC000584904711

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).