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BioLiP Library

PDB CCD ID: 61V
Number of entries in BioLiP: 3
Chemical formula: C19 H21 I N2 O
InChI: InChI=1S/C19H21IN2O/c20-17-8-6-16(7-9-17)19(23)21-18-10-12-22(13-11-18)14-15-4-2-1-3-5-15/h1-9,18H,10-14H2,(H,21,23)
InChIKey: HELCSESNNDZLFM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4c1ccc(cc1)CN2CCC(CC2)NC(=O)c3ccc(cc3)I
CACTVS 3.385Ic1ccc(cc1)C(=O)NC2CCN(CC2)Cc3ccccc3
ACDLabs 12.01C1C(CCN(C1)Cc2ccccc2)NC(c3ccc(I)cc3)=O
Name:N-(1-benzylpiperidin-4-yl)-4-iodobenzamide
ChEMBL: CHEMBL50112
ZINC: ZINC000001642602
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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