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BioLiP

PDB CCD ID: KJS
Number of entries in BioLiP: 4
Chemical formula: C29 H36 N4 O3
InChI: InChI=1S/C29H36N4O3/c1-4-17-35-25-9-5-23(6-10-25)7-12-28-30-26-20-24(29-21(2)31-36-22(29)3)8-11-27(26)33(28)14-13-32-15-18-34-19-16-32/h5-6,8-11,20H,4,7,12-19H2,1-3H3
InChIKey: CGWBJJZOKGZCSJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c1c(ccc(c1)CCc4n(c2c(cc(cc2)c3c(noc3C)C)n4)CCN5CCOCC5)OCCC
OpenEye OEToolkits 2.0.6CCCOc1ccc(cc1)CCc2nc3cc(ccc3n2CCN4CCOCC4)c5c(noc5C)C
CACTVS 3.385CCCOc1ccc(CCc2nc3cc(ccc3n2CCN4CCOCC4)c5c(C)onc5C)cc1
Name:5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[2-(morpholin-4-yl)ethyl]-2-[2-(4-propoxyphenyl)ethyl]-1H-benzimidazole
ChEMBL: CHEMBL3963965
ZINC: ZINC000498035579
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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