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BioLiP

PDB CCD ID: 224
Number of entries in BioLiP: 1
Chemical formula: C15 H17 Cl N2 O2
InChI: InChI=1S/C15H17ClN2O2/c16-14-3-1-13(2-4-14)5-6-15(19-9-10-20-15)11-18-8-7-17-12-18/h1-4,7-8,12H,5-6,9-11H2
InChIKey: NPIOYRIZNLPLDH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04Clc1ccc(cc1)CCC2(OCCO2)Cn3ccnc3
OpenEye OEToolkits 1.5.0c1cc(ccc1CCC2(OCCO2)Cn3ccnc3)Cl
CACTVS 3.341Clc1ccc(CCC2(Cn3ccnc3)OCCO2)cc1
Name:1-({2-[2-(4-CHLOROPHENYL)ETHYL]-1,3-DIOXOLAN-2-YL}METHYL)-1H-IMIDAZOLE;
2-[2-(4-CHLOROPHENYL)ETHYL]-2-[(1H-IMIDAZOL-1-YL)METHYL]-1,3-DIOXOLANE
ChEMBL: CHEMBL495072
DrugBank: DB06914
ZINC: ZINC000036177224
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).
  • 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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