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BioLiP

PDB CCD ID: 75R
Number of entries in BioLiP: 1
Chemical formula: C23 H24 Cl2 N4 O
InChI: InChI=1S/C23H24Cl2N4O/c1-15-3-5-27-16(2)19(15)14-30-23-20(24)11-18(12-21(23)25)17-4-6-28-22(13-17)29-9-7-26-8-10-29/h3-6,11-13,26H,7-10,14H2,1-2H3
InChIKey: UBIXTVHUCALUIC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ccnc(C)c1COc2c(Cl)cc(cc2Cl)c3ccnc(c3)N4CCNCC4
ACDLabs 12.01C1N(CCNC1)c2cc(ccn2)c3cc(Cl)c(c(c3)Cl)OCc4c(C)ccnc4C
OpenEye OEToolkits 2.0.5Cc1ccnc(c1COc2c(cc(cc2Cl)c3ccnc(c3)N4CCNCC4)Cl)C
Name:1-(4-{3,5-dichloro-4-[(2,4-dimethylpyridin-3-yl)methoxy]phenyl}pyridin-2-yl)piperazine
ChEMBL: CHEMBL4081852
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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