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BioLiP

PDB CCD ID: 3EQ
Number of entries in BioLiP: 2
Chemical formula: C30 H31 N O5 S2
InChI: InChI=1S/C30H31NO5S2/c1-4-5-19-31(27-12-8-11-24(21(27)2)22-13-15-23(37-3)16-14-22)38(34,35)29-18-17-28(36-20-30(32)33)25-9-6-7-10-26(25)29/h6-18H,4-5,19-20H2,1-3H3,(H,32,33)
InChIKey: XUMLNRUSPQDSIN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CCCCN(c1cccc(c1C)c2ccc(cc2)SC)S(=O)(=O)c3ccc(c4c3cccc4)OCC(=O)O
CACTVS 3.370CCCCN(c1cccc(c1C)c2ccc(SC)cc2)[S](=O)(=O)c3ccc(OCC(O)=O)c4ccccc34
OpenEye OEToolkits 1.7.0CCCC[N@@](c1cccc(c1C)c2ccc(cc2)SC)S(=O)(=O)c3ccc(c4c3cccc4)OCC(=O)O
ACDLabs 12.01O=C(O)COc2c1c(cccc1)c(cc2)S(=O)(=O)N(c4cccc(c3ccc(SC)cc3)c4C)CCCC
Name:[(4-{butyl[2-methyl-4'-(methylsulfanyl)biphenyl-3-yl]sulfamoyl}naphthalen-1-yl)oxy]acetic acid
ZINC: ZINC000098208433
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)(download the PDF file).
  • 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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