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BioLiP

PDB CCD ID: H18
Number of entries in BioLiP: 1
Chemical formula: C18 H22 Cl N O2 S
InChI: InChI=1S/C18H22ClNO2S/c1-2-6-14-17(23(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)/t23-/m1/s1
InChIKey: QRBUGQMJMFAHKS-HSZRJFAPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.5CCCC1=C(c2cc(ccc2NC1=O)Cl)[S@](=O)C3CCCCC3
CACTVS 3.385CCCC1=C(c2cc(Cl)ccc2NC1=O)[S@](=O)C3CCCCC3
OpenEye OEToolkits 1.7.5CCCC1=C(c2cc(ccc2NC1=O)Cl)S(=O)C3CCCCC3
ACDLabs 10.04Clc3ccc1c(C(=C(C(=O)N1)CCC)S(=O)C2CCCCC2)c3
CACTVS 3.385CCCC1=C(c2cc(Cl)ccc2NC1=O)[S](=O)C3CCCCC3
Name:6-CHLORO-4-(CYCLOHEXYLSULFINYL)-3-PROPYLQUINOLIN-2(1H)-ONE
DrugBank: DB07869
ZINC: ZINC000013585216
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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