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BioLiP

PDB CCD ID: G90
Number of entries in BioLiP: 2
Chemical formula: C22 H25 N3 O2
InChI: InChI=1S/C22H25N3O2/c1-22(2,11-17-13-24-20-9-5-4-8-19(17)20)25-14-18(26)15-27-21-10-6-3-7-16(21)12-23/h3-10,13,18,24-26H,11,14-15H2,1-2H3/t18-/m0/s1
InChIKey: FBMYKMYQHCBIGU-SFHVURJKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(C)(Cc1c[nH]c2c1cccc2)NC[C@@H](COc3ccccc3C#N)O
OpenEye OEToolkits 1.9.2CC(C)(Cc1c[nH]c2c1cccc2)NCC(COc3ccccc3C#N)O
ACDLabs 12.01N#Cc3ccccc3OCC(O)CNC(C)(C)Cc2c1ccccc1nc2
CACTVS 3.385CC(C)(Cc1c[nH]c2ccccc12)NC[C@H](O)COc3ccccc3C#N
CACTVS 3.385CC(C)(Cc1c[nH]c2ccccc12)NC[CH](O)COc3ccccc3C#N
Name:2-[(2S)-3-[[1-(1H-indol-3-yl)-2-methyl-propan-2-yl]amino]-2-oxidanyl-propoxy]benzenecarbonitrile;
BUCINDOLOL
ZINC: ZINC000004212206
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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