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BioLiP

PDB CCD ID: RLW
Number of entries in BioLiP: 4
Chemical formula: C17 H22 N2 O3
InChI: InChI=1S/C17H22N2O3/c1-17(2)15(18-19-16(17)20)11-8-9-13(21-3)14(10-11)22-12-6-4-5-7-12/h8-10,12H,4-7H2,1-3H3,(H,19,20)
InChIKey: OEXHNVPDHFPXCA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc(cc1OC2CCCC2)C3=NNC(=O)C3(C)C
OpenEye OEToolkits 2.0.7CC1(C(=NNC1=O)c2ccc(c(c2)OC3CCCC3)OC)C
Name:3-(3-cyclopentyloxy-4-methoxy-phenyl)-4,4-dimethyl-1~{H}-pyrazol-5-one
ChEMBL: CHEMBL2171659
ZINC: ZINC000095553078
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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