BioLiP

PDB

BioLiP

PDB CCD ID:

XTK

Number of entries in BioLiP:

Chemical formula:

C17 H23 N3 O2

InChI:

InChI=1S/C17H23N3O2/c1-11-5-6-15(14-7-12(8-18)20-16(11)14)22-10-13(21)9-19-17(2,3)4/h5-7,13,19-21H,9-10H2,1-4H3/t13-/m0/s1

InChIKey:

NDCOGBYMSDLXAU-ZDUSSCGKSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1ccc(OC[C@@H](O)CNC(C)(C)C)c2cc([nH]c12)C#N
OpenEye OEToolkits 1.7.6	Cc1ccc(c2c1[nH]c(c2)C#N)OC[C@H](CNC(C)(C)C)O
OpenEye OEToolkits 1.7.6	Cc1ccc(c2c1[nH]c(c2)C#N)OCC(CNC(C)(C)C)O
CACTVS 3.385	Cc1ccc(OC[CH](O)CNC(C)(C)C)c2cc([nH]c12)C#N

Name:

4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-7-methyl-1H-indole-2-carbonitrile

ZINC:

ZINC000263620785

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).