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BioLiP

PDB CCD ID: CZK
Number of entries in BioLiP: 2
Chemical formula: C22 H31 N3 O4
InChI: InChI=1S/C22H31N3O4/c1-27-21-7-6-17(14-22(21)29-19-4-2-3-5-19)20-8-9-25(23-20)16-18(26)15-24-10-12-28-13-11-24/h6-9,14,18-19,26H,2-5,10-13,15-16H2,1H3/t18-/m0/s1
InChIKey: LCRSUTYGKNCDER-SFHVURJKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6COc1ccc(cc1OC2CCCC2)c3ccn(n3)C[C@H](CN4CCOCC4)O
OpenEye OEToolkits 2.0.6COc1ccc(cc1OC2CCCC2)c3ccn(n3)CC(CN4CCOCC4)O
CACTVS 3.385COc1ccc(cc1OC2CCCC2)c3ccn(C[CH](O)CN4CCOCC4)n3
CACTVS 3.385COc1ccc(cc1OC2CCCC2)c3ccn(C[C@@H](O)CN4CCOCC4)n3
Name:(2~{S})-1-[3-(3-cyclopentyloxy-4-methoxy-phenyl)pyrazol-1-yl]-3-morpholin-4-yl-propan-2-ol
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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