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BioLiP

PDB CCD ID: BLZ
Number of entries in BioLiP: 2
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:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(c1ccccc1Cl)Oc2cc(sc2C(=O)N)n3cnc4c3cc(c(c4)OC)OC
ACDLabs 10.04Clc1ccccc1C(Oc4c(sc(n3cnc2cc(OC)c(OC)cc23)c4)C(=O)N)C
OpenEye OEToolkits 1.5.0C[C@H](c1ccccc1Cl)Oc2cc(sc2C(=O)N)n3cnc4c3cc(c(c4)OC)OC
CACTVS 3.341COc1cc2ncn(c3sc(C(N)=O)c(O[C@H](C)c4ccccc4Cl)c3)c2cc1OC
CACTVS 3.341COc1cc2ncn(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, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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