BioLiP

PDB

BioLiP

PDB CCD ID:

BLZ

Number of entries in BioLiP:

Chemical formula:

C22 H20 Cl N3 O4 S

InChI:

InChI=1S/C22H20ClN3O4S/c1-12(13-6-4-5-7-14(13)23)30-19-10-20(31-21(19)22(24)27)26-11-25-15-8-17(28-2)18(29-3)9-16(15)26/h4-12H,1-3H3,(H2,24,27)/t12-/m1/s1

InChIKey:

UHCHLTQBLNUYRT-GFCCVEGCSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC(c1ccccc1Cl)Oc2cc(sc2C(=O)N)n3cnc4c3cc(c(c4)OC)OC
ACDLabs 10.04	Clc1ccccc1C(Oc4c(sc(n3cnc2cc(OC)c(OC)cc23)c4)C(=O)N)C
OpenEye OEToolkits 1.5.0	C[C@H](c1ccccc1Cl)Oc2cc(sc2C(=O)N)n3cnc4c3cc(c(c4)OC)OC
CACTVS 3.341	COc1cc2ncn(c3sc(C(N)=O)c(O[C@H](C)c4ccccc4Cl)c3)c2cc1OC
CACTVS 3.341	COc1cc2ncn(c3sc(C(N)=O)c(O[CH](C)c4ccccc4Cl)c3)c2cc1OC

Name:

5-[5,6-BIS(METHYLOXY)-1H-BENZIMIDAZOL-1-YL]-3-{[1-(2-CHLOROPHENYL)ETHYL]OXY}-2-THIOPHENECARBOXAMIDE

ChEMBL:

CHEMBL222419

DrugBank:

DB07471

ZINC:

ZINC000016052682

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).