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BioLiP

PDB CCD ID: 6U8
Number of entries in BioLiP: 0
Chemical formula: C25 H33 Br N2 O2
InChI: InChI=1S/C25H33BrN2O2/c1-19(2)25(18-27,21-9-6-7-10-22(21)26)14-8-15-28(3)16-13-20-11-12-23(29-4)24(17-20)30-5/h6-7,9-12,17,19H,8,13-16H2,1-5H3/t25-/m1/s1
InChIKey: KXOBUGZMWSPKEA-RUZDIDTESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.5CC(C)[C@@](CCCN(C)CCc1ccc(c(c1)OC)OC)(C#N)c2ccccc2Br
CACTVS 3.385COc1ccc(CCN(C)CCC[C](C#N)(C(C)C)c2ccccc2Br)cc1OC
OpenEye OEToolkits 2.0.5CC(C)C(CCCN(C)CCc1ccc(c(c1)OC)OC)(C#N)c2ccccc2Br
CACTVS 3.385COc1ccc(CCN(C)CCC[C@@](C#N)(C(C)C)c2ccccc2Br)cc1OC
Name:(2~{R})-2-(2-bromophenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methyl-amino]-2-propan-2-yl-pentanenitrile
ZINC: ZINC000001552220
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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