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BioLiP

PDB CCD ID: 5GZ
Number of entries in BioLiP: 4
Chemical formula: C18 H22 Cl N3 O5 S
InChI: InChI=1S/C18H22ClN3O5S/c1-3-21(4-2)13-12-20-28(25,26)15-10-8-14(9-11-15)27-18-16(19)6-5-7-17(18)22(23)24/h5-11,20H,3-4,12-13H2,1-2H3
InChIKey: NBPRMWUQGSKNES-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCN(CC)CCNS(=O)(=O)c1ccc(cc1)Oc2c(cccc2Cl)[N+](=O)[O-]
ACDLabs 12.01Clc2cccc(c2Oc1ccc(cc1)S(=O)(=O)NCCN(CC)CC)N(=O)=O
CACTVS 3.370CCN(CC)CCN[S](=O)(=O)c1ccc(Oc2c(Cl)cccc2[N+]([O-])=O)cc1
Name:4-(2-chloro-6-nitrophenoxy)-N-[2-(diethylamino)ethyl]benzenesulfonamide
ChEMBL: CHEMBL3087804
ZINC: ZINC000095921236
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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