SEQ2FUN

BioLiP

PDB CCD ID: EQN
Number of entries in BioLiP: 6
Chemical formula: C22 H25 N O3
InChI: InChI=1S/C22H25NO3/c1-21(2)11-12-22(3,4)18-13-15(7-10-17(18)21)19(24)23-16-8-5-14(6-9-16)20(25)26/h5-10,13H,11-12H2,1-4H3,(H,23,24)(H,25,26)
InChIKey: SZWKGOZKRMMLAJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352CC1(C)CCC(C)(C)c2cc(ccc12)C(=O)Nc3ccc(cc3)C(O)=O
OpenEye OEToolkits 1.7.0CC1(CCC(c2c1ccc(c2)C(=O)Nc3ccc(cc3)C(=O)O)(C)C)C
Name:4-{[(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbonyl]amino}benzoic acid
ChEMBL: CHEMBL69367
ZINC: ZINC000003784077
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).