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BioLiP

PDB CCD ID: GOB
Number of entries in BioLiP: 2
Chemical formula: C24 H25 N3 O7 S
InChI: InChI=1S/C24H25N3O7S/c1-33-20-15-21(34-2)22(14-19(20)26-23(28)12-13-24(29)30)35(31,32)27(17-6-4-3-5-7-17)18-10-8-16(25)9-11-18/h3-11,14-15H,12-13,25H2,1-2H3,(H,26,28)(H,29,30)
InChIKey: LOWPPNMRMWEKTJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370COc1cc(OC)c(cc1NC(=O)CCC(O)=O)[S](=O)(=O)N(c2ccccc2)c3ccc(N)cc3
ACDLabs 12.01O=S(=O)(N(c1ccccc1)c2ccc(N)cc2)c3cc(c(OC)cc3OC)NC(=O)CCC(=O)O
OpenEye OEToolkits 1.7.2COc1cc(c(cc1NC(=O)CCC(=O)O)S(=O)(=O)N(c2ccccc2)c3ccc(cc3)N)OC
Name:4-({5-[(4-aminophenyl)(phenyl)sulfamoyl]-2,4-dimethoxyphenyl}amino)-4-oxobutanoic acid
ChEMBL: CHEMBL2207601
ZINC: ZINC000089469613
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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