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BioLiP

PDB CCD ID: H7G
Number of entries in BioLiP: 2
Chemical formula: C14 H12 Cl N O5 S
InChI: InChI=1S/C14H12ClNO5S/c15-11-5-2-6-12(14(11)19)22(20,21)16-10-4-1-3-9(7-10)8-13(17)18/h1-7,16,19H,8H2,(H,17,18)
InChIKey: KIHNFFHPSDCHNU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(cc(c1)NS(=O)(=O)c2cccc(c2O)Cl)CC(=O)O
ACDLabs 12.01c1c(c(O)c(cc1)Cl)S(Nc2cc(CC(=O)O)ccc2)(=O)=O
CACTVS 3.385OC(=O)Cc1cccc(N[S](=O)(=O)c2cccc(Cl)c2O)c1
Name:(3-{[(3-chloro-2-hydroxyphenyl)sulfonyl]amino}phenyl)acetic 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).
  • 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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