BioLiP

PDB

BioLiP

PDB CCD ID:

G90

Number of entries in BioLiP:

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:

Software	SMILES
OpenEye OEToolkits 1.9.2	CC(C)(Cc1c[nH]c2c1cccc2)NC[C@@H](COc3ccccc3C#N)O
OpenEye OEToolkits 1.9.2	CC(C)(Cc1c[nH]c2c1cccc2)NCC(COc3ccccc3C#N)O
ACDLabs 12.01	N#Cc3ccccc3OCC(O)CNC(C)(C)Cc2c1ccccc1nc2
CACTVS 3.385	CC(C)(Cc1c[nH]c2ccccc12)NC[C@H](O)COc3ccccc3C#N
CACTVS 3.385	CC(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, Lydia 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).