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BioLiP

PDB CCD ID: WZK
Number of entries in BioLiP: 2
Chemical formula: C24 H22 Cl N3 O2 S
InChI: InChI=1S/C24H22ClN3O2S/c1-27(2)19-6-8-20(9-7-19)28(14-21-11-18(25)15-31-21)23(30)10-17-13-26-12-16-4-3-5-22(29)24(16)17/h3-9,11-13,15,29H,10,14H2,1-2H3
InChIKey: MFBXSZVUWIECDS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Clc1cc(CN(C(=O)Cc2cncc3cccc(O)c32)c2ccc(cc2)N(C)C)sc1
OpenEye OEToolkits 2.0.7CN(C)c1ccc(cc1)N(Cc2cc(cs2)Cl)C(=O)Cc3cncc4c3c(ccc4)O
CACTVS 3.385CN(C)c1ccc(cc1)N(Cc2scc(Cl)c2)C(=O)Cc3cncc4cccc(O)c34
Name:N-[(4-chlorothiophen-2-yl)methyl]-N-[4-(dimethylamino)phenyl]-2-(5-hydroxyisoquinolin-4-yl)acetamide
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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