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BioLiP

PDB CCD ID: Q5Y
Number of entries in BioLiP: 5
Chemical formula: C26 H24 N2 O8 S2
InChI: InChI=1S/C26H24N2O8S2/c1-35-18-7-11-20(12-8-18)37(31,32)27-24-15-16-25(23-6-4-3-5-22(23)24)28(17-26(29)30)38(33,34)21-13-9-19(36-2)10-14-21/h3-16,27H,17H2,1-2H3,(H,29,30)
InChIKey: NVQFDGYHTTZFJR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O(C)c4ccc(S(=O)(=O)N(c1c3c(c(cc1)NS(=O)(=O)c2ccc(cc2)OC)cccc3)CC(O)=O)cc4
OpenEye OEToolkits 2.0.7COc1ccc(cc1)S(=O)(=O)Nc2ccc(c3c2cccc3)N(CC(=O)O)S(=O)(=O)c4ccc(cc4)OC
CACTVS 3.385COc1ccc(cc1)[S](=O)(=O)Nc2ccc(N(CC(O)=O)[S](=O)(=O)c3ccc(OC)cc3)c4ccccc24
Name:N-[(4-methoxyphenyl)sulfonyl]-N-(4-{[(4-methoxyphenyl)sulfonyl]amino}naphthalen-1-yl)glycine
ChEMBL: CHEMBL3617852
ZINC: ZINC000214533577
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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