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BioLiP

PDB CCD ID: 9JU
Number of entries in BioLiP: 1
Chemical formula: C26 H35 N3 O2
InChI: InChI=1S/C26H35N3O2/c1-18-23(25(31)27-26-15-19-12-20(16-26)14-21(13-19)17-26)28-29(10-6-3-7-11-30)24(18)22-8-4-2-5-9-22/h2,4-5,8-9,19-21,30H,3,6-7,10-17H2,1H3,(H,27,31)/t19-,20+,21-,26-
InChIKey: FMJXYCCDMAGPLE-AFJPGINASA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1c(nn(CCCCCO)c1c2ccccc2)C(=O)NC34CC5CC(CC(C5)C3)C4
OpenEye OEToolkits 2.0.6Cc1c(n(nc1C(=O)NC23CC4CC(C2)CC(C4)C3)CCCCCO)c5ccccc5
Name:N-(adamantan-1-yl)-1-(5-hydroxypentyl)-4-methyl-5-phenyl-1H-pyrazole-3-carboxamide
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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