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BioLiP

PDB CCD ID: NJ8
Number of entries in BioLiP: 2
Chemical formula: C16 H14 Cl N O2
InChI: InChI=1S/C16H14ClNO2/c1-2-3-11-4-7-16(14(19)9-11)20-15-6-5-12(10-18)8-13(15)17/h4-9,19H,2-3H2,1H3
InChIKey: KUCPXASBGVCWFQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Clc2cc(C#N)ccc2Oc1ccc(cc1O)CCC
CACTVS 3.370CCCc1ccc(Oc2ccc(cc2Cl)C#N)c(O)c1
OpenEye OEToolkits 1.7.0CCCc1ccc(c(c1)O)Oc2ccc(cc2Cl)C#N
Name:3-chloro-4-(2-hydroxy-4-propylphenoxy)benzonitrile
ChEMBL: CHEMBL1234746
ZINC: ZINC000058649988
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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