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BioLiP

PDB CCD ID: EOQ
Number of entries in BioLiP: 4
Chemical formula: C16 H18 Cl N3 O4 S
InChI: InChI=1S/C16H18ClN3O4S/c17-13-9-14(20-10-11-4-2-1-3-5-11)12(16(22)19-6-7-21)8-15(13)25(18,23)24/h1-5,8-9,20-21H,6-7,10H2,(H,19,22)(H2,18,23,24)
InChIKey: JHJVKSXZTYMHHX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(cc1)CNc2cc(c(cc2C(=O)NCCO)S(=O)(=O)N)Cl
CACTVS 3.385N[S](=O)(=O)c1cc(C(=O)NCCO)c(NCc2ccccc2)cc1Cl
Name:4-chloranyl-~{N}-(2-hydroxyethyl)-2-[(phenylmethyl)amino]-5-sulfamoyl-benzamide
ChEMBL: CHEMBL4168966
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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