BioLiP

PDB

BioLiP

PDB CCD ID:

I32

Number of entries in BioLiP:

Chemical formula:

C16 H20 I N3 O2

InChI:

InChI=1S/C16H20IN3O2/c1-16(2,3)19-8-10(21)9-22-13-6-4-5-11-14(13)15(17)12(7-18)20-11/h4-6,10,19-21H,8-9H2,1-3H3/t10-/m0/s1

InChIKey:

JBLUMBNIBNHRSO-JTQLQIEISA-N

SMILES:

Software	SMILES
CACTVS 3.370	CC(C)(C)NC[CH](O)COc1cccc2[nH]c(C#N)c(I)c12
OpenEye OEToolkits 1.7.2	CC(C)(C)NCC(COc1cccc2c1c(c([nH]2)C#N)I)O
OpenEye OEToolkits 1.7.2	CC(C)(C)NC[C@@H](COc1cccc2c1c(c([nH]2)C#N)I)O
CACTVS 3.370	CC(C)(C)NC[C@H](O)COc1cccc2[nH]c(C#N)c(I)c12
ACDLabs 12.01	Ic2c1c(cccc1OCC(O)CNC(C)(C)C)nc2C#N

Name:

4-{[(2S)-3-(tert-butylamino)-2-hydroxypropyl]oxy}-3-iodo-1H-indole-2-carbonitrile;
IODOCYANOPINDOLOL

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).