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BioLiP

PDB CCD ID: Y6H
Number of entries in BioLiP: 4
Chemical formula: C25 H33 N O5
InChI: InChI=1S/C25H33NO5/c1-23(2,3)25(30-15-24(4,5)16-31-25)19-10-7-17(8-11-19)14-26-20-12-9-18(22(27)28)13-21(20)29-6/h7-13,26H,14-16H2,1-6H3,(H,27,28)
InChIKey: CZSPKEVHLRWAFC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1(COC(OC1)(c2ccc(cc2)CNc3ccc(cc3OC)C(=O)O)C(C)(C)C)C
ACDLabs 12.01CC1(C)COC(OC1)(c1ccc(CNc2ccc(cc2OC)C(=O)O)cc1)C(C)(C)C
CACTVS 3.385COc1cc(ccc1NCc2ccc(cc2)C3(OCC(C)(C)CO3)C(C)(C)C)C(O)=O
Name:4-({[4-(2-tert-butyl-5,5-dimethyl-1,3-dioxan-2-yl)phenyl]methyl}amino)-3-methoxybenzoic acid
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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