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BioLiP

PDB CCD ID: N5R
Number of entries in BioLiP: 2
Chemical formula: C16 H12 Cl N O3 S
InChI: InChI=1S/C16H12ClNO3S/c17-12-7-9-13(10-8-12)18-14-5-1-3-11-4-2-6-15(16(11)14)22(19,20)21/h1-10,18H,(H,19,20,21)
InChIKey: OAMDGZUFHLTUKV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc2cccc(c2c(c1)Nc3ccc(cc3)Cl)S(=O)(=O)O
CACTVS 3.385O[S](=O)(=O)c1cccc2cccc(Nc3ccc(Cl)cc3)c12
ACDLabs 12.01Clc1ccc(Nc2cccc3cccc(c23)S(=O)(=O)O)cc1
Name:8-(4-chloroanilino)naphthalene-1-sulfonic acid
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)(download the PDF file).
  • 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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