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BioLiP

PDB CCD ID: OEO
Number of entries in BioLiP: 1
Chemical formula: C24 H23 N3 O S
InChI: InChI=1S/C24H23N3OS/c1-26(2)21-7-9-22(10-8-21)27(16-18-11-12-29-17-18)24(28)13-20-15-25-14-19-5-3-4-6-23(19)20/h3-12,14-15,17H,13,16H2,1-2H3
InChIKey: NWMNITATBGAXEW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN(C)c1ccc(cc1)N(Cc2ccsc2)C(=O)Cc3cncc4c3cccc4
CACTVS 3.385CN(C)c1ccc(cc1)N(Cc2cscc2)C(=O)Cc3cncc4ccccc34
ACDLabs 12.01O=C(Cc1cncc2ccccc21)N(Cc1ccsc1)c1ccc(cc1)N(C)C
Name:N-[4-(dimethylamino)phenyl]-2-(isoquinolin-4-yl)-N-[(thiophen-3-yl)methyl]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)(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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