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BioLiP

PDB CCD ID: EGN
Number of entries in BioLiP: 1
Chemical formula: C23 H32 N3 O2 S
InChI: InChI=1S/C23H31N3O2S/c1-2-26-20-11-7-6-10-19(20)21(16-22(26)27)29-17-23(28)25-14-12-24(13-15-25)18-8-4-3-5-9-18/h6-7,10-11,16,18H,2-5,8-9,12-15,17H2,1H3/p+1
InChIKey: ZOILQSINXFCIAF-UHFFFAOYSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCN1c2ccccc2C(=CC1=O)SCC(=O)N3CC[NH+](CC3)C4CCCCC4
CACTVS 3.385CCN1C(=O)C=C(SCC(=O)N2CC[NH+](CC2)C3CCCCC3)c4ccccc14
Name:4-[2-(4-cyclohexylpiperazin-4-ium-1-yl)-2-oxidanylidene-ethyl]sulfanyl-1-ethyl-quinolin-2-one
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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