SEQ2FUN

BioLiP

PDB CCD ID: DY6
Number of entries in BioLiP: 2
Chemical formula: C23 H20 N2 O5 S
InChI: InChI=1S/C23H20N2O5S/c26-22(24-21-11-4-3-10-20(21)23(27)28)17-8-5-9-19(14-17)31(29,30)25-13-12-16-6-1-2-7-18(16)15-25/h1-11,14H,12-13,15H2,(H,24,26)(H,27,28)
InChIKey: GYILVHHTCYNIOS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc2c(c1)CCN(C2)S(=O)(=O)c3cccc(c3)C(=O)Nc4ccccc4C(=O)O
ACDLabs 10.04O=C(O)c1ccccc1NC(=O)c2cc(ccc2)S(=O)(=O)N4Cc3c(cccc3)CC4
OpenEye OEToolkits 1.5.0c1ccc2c(c1)CC[N@@](C2)S(=O)(=O)c3cccc(c3)C(=O)Nc4ccccc4C(=O)O
CACTVS 3.341OC(=O)c1ccccc1NC(=O)c2cccc(c2)[S](=O)(=O)N3CCc4ccccc4C3
Name:2-({[3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)phenyl]carbonyl}amino)benzoic acid
ChEMBL: CHEMBL523395
DrugBank: DB07691
ZINC: ZINC000013261360
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).