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BioLiP

PDB CCD ID: 9CY
Number of entries in BioLiP: 1
Chemical formula: C21 H20 N2 O2
InChI: InChI=1S/C21H20N2O2/c24-15-20(14-16-4-2-1-3-5-16)23-21(25)19-8-6-17(7-9-19)18-10-12-22-13-11-18/h1-13,20,24H,14-15H2,(H,23,25)/t20-/m0/s1
InChIKey: YVKVSKQNYIHXPX-FQEVSTJZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC[CH](Cc1ccccc1)NC(=O)c2ccc(cc2)c3ccncc3
ACDLabs 12.01n3ccc(c1ccc(cc1)C(=O)NC(Cc2ccccc2)CO)cc3
OpenEye OEToolkits 2.0.6c1ccc(cc1)CC(CO)NC(=O)c2ccc(cc2)c3ccncc3
OpenEye OEToolkits 2.0.6c1ccc(cc1)C[C@@H](CO)NC(=O)c2ccc(cc2)c3ccncc3
CACTVS 3.385OC[C@H](Cc1ccccc1)NC(=O)c2ccc(cc2)c3ccncc3
Name:N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-4-(pyridin-4-yl)benzamide
ChEMBL: CHEMBL4467869
ZINC: ZINC000063298345
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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