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BioLiP

PDB CCD ID: FWG
Number of entries in BioLiP: 1
Chemical formula: C21 H27 N3 O3 S
InChI: InChI=1S/C21H27N3O3S/c25-21(17-6-3-1-2-4-7-17)23-12-14-24(15-13-23)28(26,27)20-9-5-8-18-16-22-11-10-19(18)20/h5,8-11,16-17H,1-4,6-7,12-15H2
InChIKey: BNXUOKAWQPMNQC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O=C(C1CCCCCC1)N2CCN(CC2)[S](=O)(=O)c3cccc4cnccc34
OpenEye OEToolkits 2.0.6c1cc2cnccc2c(c1)S(=O)(=O)N3CCN(CC3)C(=O)C4CCCCCC4
ACDLabs 12.01C1CN(CCN1C(=O)C2CCCCCC2)S(=O)(=O)c4c3ccncc3ccc4
Name:cycloheptyl{4-[(isoquinolin-5-yl)sulfonyl]piperazin-1-yl}methanone
ChEMBL: CHEMBL4542419
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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