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BioLiP Library

PDB CCD ID: H16
Number of entries in BioLiP: 1
Chemical formula: C18 H22 Cl N O S
InChI: InChI=1S/C18H22ClNOS/c1-2-6-14-17(22-13-7-4-3-5-8-13)15-11-12(19)9-10-16(15)20-18(14)21/h9-11,13H,2-8H2,1H3,(H,20,21)
InChIKey: CLKFNGKDJYMUPK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CCCC1=C(SC2CCCCC2)c3cc(Cl)ccc3NC1=O
ACDLabs 10.04Clc3ccc2c(C(SC1CCCCC1)=C(C(=O)N2)CCC)c3
OpenEye OEToolkits 1.5.0CCCC1=C(c2cc(ccc2NC1=O)Cl)SC3CCCCC3
Name:6-CHLORO-4-(CYCLOHEXYLSULFANYL)-3-PROPYLQUINOLIN-2(1H)-ONE
ChEMBL: CHEMBL191146
DrugBank: DB07868
ZINC: ZINC000003648747
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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