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BioLiP

PDB CCD ID: XGI
Number of entries in BioLiP: 1
Chemical formula: C22 H25 Cl N4 O3
InChI: InChI=1S/C22H25ClN4O3/c1-21(2,3)15-7-14(9-24)16(23)8-18(15)30-11-19-25-10-17(26(19)4)20(28)27-6-5-22(27)12-29-13-22/h7-8,10H,5-6,11-13H2,1-4H3
InChIKey: CYYPKVUZNKPTRC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cn1c(COc2cc(Cl)c(cc2C(C)(C)C)C#N)ncc1C(=O)N3CCC34COC4
OpenEye OEToolkits 2.0.7CC(C)(C)c1cc(c(cc1OCc2ncc(n2C)C(=O)N3CCC34COC4)Cl)C#N
ACDLabs 12.01O=C(N1CCC21COC2)c1cnc(COc2cc(Cl)c(C#N)cc2C(C)(C)C)n1C
Name:5-tert-butyl-2-chloro-4-{[1-methyl-5-(6-oxa-1-azaspiro[3.3]heptane-1-carbonyl)-1H-imidazol-2-yl]methoxy}benzonitrile
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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