BioLiP

PDB

BioLiP

PDB CCD ID:

V2C

Number of entries in BioLiP:

Chemical formula:

C22 H23 Cl N2 O5

InChI:

InChI=1S/C22H23ClN2O5/c1-3-30-18-7-5-4-6-14(18)13-25-11-10-24-19(25)9-8-15-20(22(28)29-2)16(26)12-17(27)21(15)23/h4-7,10-12,26-27H,3,8-9,13H2,1-2H3

InChIKey:

ZPXKRKAPYWMXER-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Oc1cc(O)c(c(c1C(=O)OC)CCc2nccn2Cc3ccccc3OCC)Cl
OpenEye OEToolkits 2.0.6	CCOc1ccccc1Cn2ccnc2CCc3c(c(cc(c3Cl)O)O)C(=O)OC
CACTVS 3.385	CCOc1ccccc1Cn2ccnc2CCc3c(Cl)c(O)cc(O)c3C(=O)OC

Name:

methyl 3-chloro-2-(2-(1-(2-ethoxybenzyl)-1 H-imidazol-2-yl)ethyl)-4,6-dihydroxybenzoate

ChEMBL:

CHEMBL3805249

ZINC:

ZINC000653916434

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).