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BioLiP

PDB CCD ID: R5Z
Number of entries in BioLiP: 3
Chemical formula: C27 H34 N2 O3
InChI: InChI=1S/C27H34N2O3/c1-27(2)25(28-29(26(27)30)22-13-9-4-5-10-14-22)21-15-16-23(31-3)24(19-21)32-18-17-20-11-7-6-8-12-20/h6-8,11-12,15-19,22,25,28H,4-5,9-10,13-14H2,1-3H3/b18-17+/t25-/m1/s1
InChIKey: BLCIWONGZBCOBH-NUOQETRUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc(cc1OC=Cc2ccccc2)[CH]3NN(C4CCCCCC4)C(=O)C3(C)C
CACTVS 3.385COc1ccc(cc1O\C=C\c2ccccc2)[C@H]3NN(C4CCCCCC4)C(=O)C3(C)C
OpenEye OEToolkits 2.0.7CC1(C(NN(C1=O)C2CCCCCC2)c3ccc(c(c3)OC=Cc4ccccc4)OC)C
OpenEye OEToolkits 2.0.7CC1(C(NN(C1=O)C2CCCCCC2)c3ccc(c(c3)O/C=C/c4ccccc4)OC)C
Name:1-cycloheptyl-3-[4-methoxy-3-(2-phenylethoxy)phenyl]-4,4-dimethyl-4,5-dihydro-1H-pyrazol-5-one;
2-cycloheptyl-5-[4-methoxy-3-[(~{E})-2-phenylethenoxy]phenyl]-4,4-dimethyl-pyrazolidin-3-one
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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