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BioLiP

PDB CCD ID: O1L
Number of entries in BioLiP: 2
Chemical formula: C21 H17 Cl2 N O2
InChI: InChI=1S/C21H17Cl2NO2/c22-17-10-9-16(19(23)13-17)14-24-12-11-20(25)18(21(24)26)8-4-7-15-5-2-1-3-6-15/h1-7,9-13,25H,8,14H2/b7-4+
InChIKey: WFRAUCNBSDLATB-QPJJXVBHSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Clc1ccc(CN2C=CC(O)=C(C/C=C/c3ccccc3)C2=O)c(Cl)c1
OpenEye OEToolkits 2.0.7c1ccc(cc1)/C=C/CC2=C(C=CN(C2=O)Cc3ccc(cc3Cl)Cl)O
CACTVS 3.385OC1=C(CC=Cc2ccccc2)C(=O)N(Cc3ccc(Cl)cc3Cl)C=C1
CACTVS 3.385OC1=C(C\C=C\c2ccccc2)C(=O)N(Cc3ccc(Cl)cc3Cl)C=C1
OpenEye OEToolkits 2.0.7c1ccc(cc1)C=CCC2=C(C=CN(C2=O)Cc3ccc(cc3Cl)Cl)O
Name:1-[(2,4-dichlorophenyl)methyl]-4-hydroxy-3-[(2E)-3-phenylprop-2-en-1-yl]pyridin-2(1H)-one
ChEMBL: CHEMBL1587152
ZINC: ZINC000013122823
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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