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BioLiP

PDB CCD ID: FWM
Number of entries in BioLiP: 1
Chemical formula: C21 H27 N3 O3 S
InChI: InChI=1S/C21H27N3O3S/c25-21(15-17-5-2-1-3-6-17)23-11-13-24(14-12-23)28(26,27)20-8-4-7-18-16-22-10-9-19(18)20/h4,7-10,16-17H,1-3,5-6,11-15H2
InChIKey: CUMYYEWYWPAOFL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C1CN(CCN1C(=O)CC2CCCCC2)S(=O)(=O)c4c3ccncc3ccc4
CACTVS 3.385O=C(CC1CCCCC1)N2CCN(CC2)[S](=O)(=O)c3cccc4cnccc34
OpenEye OEToolkits 2.0.6c1cc2cnccc2c(c1)S(=O)(=O)N3CCN(CC3)C(=O)CC4CCCCC4
Name:2-cyclohexyl-1-{4-[(isoquinolin-5-yl)sulfonyl]piperazin-1-yl}ethan-1-one
ChEMBL: CHEMBL4513396
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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