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BioLiP

PDB CCD ID: FEX
Number of entries in BioLiP: 1
Chemical formula: C32 H38 N2 O3
InChI: InChI=1S/C32H38N2O3/c1-33(2)29-19-17-27(18-20-29)26-15-12-25(13-16-26)23-34(32(36)28-9-5-4-6-10-28)30-11-7-8-24(22-30)14-21-31(35)37-3/h7-8,11-13,15-20,22,28H,4-6,9-10,14,21,23H2,1-3H3
InChIKey: GXGGBYHHVMOCJL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CN(C)c1ccc(cc1)c2ccc(cc2)CN(c3cccc(c3)CCC(=O)OC)C(=O)C4CCCCC4
ACDLabs 10.04O=C(N(c1cccc(c1)CCC(=O)OC)Cc3ccc(c2ccc(N(C)C)cc2)cc3)C4CCCCC4
CACTVS 3.341COC(=O)CCc1cccc(c1)N(Cc2ccc(cc2)c3ccc(cc3)N(C)C)C(=O)C4CCCCC4
Name:METHYL 3-{3-[(CYCLOHEXYLCARBONYL){[4'-(DIMETHYLAMINO)BIPHENYL-4-YL]METHYL}AMINO]PHENYL}ACRYLATE;
FEXARAMINE
ZINC: ZINC000038377607
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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