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BioLiP

PDB CCD ID: ZU4
Number of entries in BioLiP: 1
Chemical formula: C18 H22 Cl N O
InChI: InChI=1S/C18H22ClNO/c1-2-3-4-5-8-15-11-12-20(18(21)13-15)14-16-9-6-7-10-17(16)19/h6-7,9-13H,2-5,8,14H2,1H3
InChIKey: PJBRBZYHOXOPFM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCCCCCC1=CC(=O)N(C=C1)Cc2ccccc2Cl
CACTVS 3.385CCCCCCC1=CC(=O)N(Cc2ccccc2Cl)C=C1
ACDLabs 12.01Clc1c(cccc1)CN2C=CC(=CC2=O)CCCCCC
Name:1-(2-CHLOROBENZYL)-4-HEXYLPYRIDIN-2(1H)-ONE
ZINC: ZINC000095921220
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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