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BioLiP

PDB CCD ID: 0SZ
Number of entries in BioLiP: 2
Chemical formula: C16 H15 N O4 S
InChI: InChI=1S/C16H15NO4S/c18-16(19)13-6-3-7-15(10-13)22(20,21)17-9-8-12-4-1-2-5-14(12)11-17/h1-7,10H,8-9,11H2,(H,18,19)
InChIKey: ZGVIUMKHTXKKOX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370OC(=O)c1cccc(c1)[S](=O)(=O)N2CCc3ccccc3C2
OpenEye OEToolkits 1.7.6c1ccc2c(c1)CCN(C2)S(=O)(=O)c3cccc(c3)C(=O)O
ACDLabs 12.01O=C(O)c1cc(ccc1)S(=O)(=O)N3Cc2c(cccc2)CC3
Name:3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)benzoic acid
ChEMBL: CHEMBL1566492
ZINC: ZINC000000106367
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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