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BioLiP

PDB CCD ID: B3W
Number of entries in BioLiP: 2
Chemical formula: C12 H19 Cl N2 O2 S
InChI: InChI=1S/C12H19ClN2O2S/c1-3-15(4-2)10-9-14-18(16,17)12-7-5-11(13)6-8-12/h5-8,14H,3-4,9-10H2,1-2H3
InChIKey: KVQQWVRVJDYYMC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=S(=O)(c1ccc(Cl)cc1)NCCN(CC)CC
CACTVS 3.385CCN(CC)CCN[S](=O)(=O)c1ccc(Cl)cc1
OpenEye OEToolkits 1.9.2CCN(CC)CCNS(=O)(=O)c1ccc(cc1)Cl
Name:4-chloranyl-N-[2-(diethylamino)ethyl]benzenesulfonamide
ChEMBL: CHEMBL1624646
ZINC: ZINC000001760515
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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