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BioLiP Library

PDB CCD ID: H20
Number of entries in BioLiP: 1
Chemical formula: C18 H22 Cl N O2
InChI: InChI=1S/C18H22ClNO2/c1-11(2)16-17(22-13-6-4-3-5-7-13)14-10-12(19)8-9-15(14)20-18(16)21/h8-11,13H,3-7H2,1-2H3,(H,20,21)
InChIKey: OQCFORGSZJSAEL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)C1=C(c2cc(ccc2NC1=O)Cl)OC3CCCCC3
ACDLabs 10.04Clc3ccc2c(C(OC1CCCCC1)=C(C(=O)N2)C(C)C)c3
CACTVS 3.341CC(C)C1=C(OC2CCCCC2)c3cc(Cl)ccc3NC1=O
Name:6-CHLORO-4-(CYCLOHEXYLOXY)-3-ISOPROPYLQUINOLIN-2(1H)-ONE
ChEMBL: CHEMBL190170
DrugBank: DB07871
ZINC: ZINC000018518455
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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