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BioLiP

PDB CCD ID: NJU
Number of entries in BioLiP: 1
Chemical formula: C17 H17 Cl N2 O
InChI: InChI=1S/C17H17ClN2O/c18-14-6-3-4-12(8-14)9-17(21)20-16-11-19-10-13-5-1-2-7-15(13)16/h3-4,6,8,10-11H,1-2,5,7,9H2,(H,20,21)
InChIKey: KVBRDRRWOWILOL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2CCCC3
ACDLabs 12.01Clc1cccc(c1)CC(=O)Nc1cncc2CCCCc21
CACTVS 3.385Clc1cccc(CC(=O)Nc2cncc3CCCCc23)c1
Name:2-(3-chlorophenyl)-N-(5,6,7,8-tetrahydroisoquinolin-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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