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BioLiP

PDB CCD ID: ZL6
Number of entries in BioLiP: 1
Chemical formula: C28 H33 N3 O3
InChI: InChI=1S/C28H33N3O3/c1-3-20-17-24(22-9-11-29-12-10-22)18-21(4-2)27(20)30-25-8-5-7-23(26(25)28(32)33)19-31-13-6-15-34-16-14-31/h5,7-12,17-18,30H,3-4,6,13-16,19H2,1-2H3,(H,32,33)
InChIKey: DYKGFUNWMFFSJF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCc1cc(cc(c1Nc2cccc(c2C(=O)O)CN3CCCOCC3)CC)c4ccncc4
CACTVS 3.385CCc1cc(cc(CC)c1Nc2cccc(CN3CCCOCC3)c2C(O)=O)c4ccncc4
Name:2-[(2,6-diethyl-4-pyridin-4-yl-phenyl)amino]-6-(1,4-oxazepan-4-ylmethyl)benzoic 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)(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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