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BioLiP

PDB CCD ID: 2UU
Number of entries in BioLiP: 10
Chemical formula: C30 H23 N O5 S
InChI: InChI=1S/C30H23NO5S/c1-20-11-17-26(27-10-6-5-9-25(20)27)21-12-18-28(30(32)33)29(19-21)31-37(34,35)24-15-13-23(14-16-24)36-22-7-3-2-4-8-22/h2-19,31H,1H3,(H,32,33)
InChIKey: DEQMGQKUTHTLOR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1ccc(c2c1cccc2)c3ccc(c(c3)NS(=O)(=O)c4ccc(cc4)Oc5ccccc5)C(=O)O
CACTVS 3.385Cc1ccc(c2ccc(C(O)=O)c(N[S](=O)(=O)c3ccc(Oc4ccccc4)cc3)c2)c5ccccc15
ACDLabs 12.01O=S(=O)(Nc3cc(c2c1ccccc1c(cc2)C)ccc3C(=O)O)c5ccc(Oc4ccccc4)cc5
Name:4-(4-methylnaphthalen-1-yl)-2-{[(4-phenoxyphenyl)sulfonyl]amino}benzoic acid
ChEMBL: CHEMBL3126304
ZINC: ZINC000098208300
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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