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BioLiP

PDB CCD ID: 4YH
Number of entries in BioLiP: 5
Chemical formula: C27 H38 N2 O4
InChI: InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3/t27-/m0/s1
InChIKey: SGTNSNPWRIOYBX-MHZLTWQESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc(CCN(C)CCC[C](C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC
OpenEye OEToolkits 1.9.2CC(C)[C@](CCCN(C)CCc1ccc(c(c1)OC)OC)(C#N)c2ccc(c(c2)OC)OC
OpenEye OEToolkits 1.9.2CC(C)C(CCCN(C)CCc1ccc(c(c1)OC)OC)(C#N)c2ccc(c(c2)OC)OC
CACTVS 3.385COc1ccc(CCN(C)CCC[C@](C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC
ACDLabs 12.01COc1c(OC)ccc(c1)C(C(C)C)(C#N)CCCN(C)CCc2ccc(OC)c(c2)OC
Name:(2S)-2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile
ChEMBL: CHEMBL36148
ZINC: ZINC000003871832
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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