BioLiP

PDB

BioLiP

PDB CCD ID:

P32

Number of entries in BioLiP:

Chemical formula:

C16 H21 N3 O2

InChI:

InChI=1S/C16H21N3O2/c1-16(2,3)18-9-12(20)10-21-15-6-4-5-14-13(15)7-11(8-17)19-14/h4-6,12,18,20H,7,9-10H2,1-3H3/t12-/m0/s1

InChIKey:

CQEFAUFOQSCRMZ-LBPRGKRZSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CC(C)(C)NC[C@H](O)COc1cccc2N=C(Cc12)C#N
ACDLabs 10.04	N#CC2=Nc1cccc(OCC(O)CNC(C)(C)C)c1C2
OpenEye OEToolkits 1.5.0	CC(C)(C)NCC(COc1cccc2c1CC(=N2)C#N)O
CACTVS 3.341	CC(C)(C)NC[CH](O)COc1cccc2N=C(Cc12)C#N
OpenEye OEToolkits 1.5.0	CC(C)(C)NC[C@@H](COc1cccc2c1CC(=N2)C#N)O

Name:

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

DrugBank:

DB08347

ZINC:

ZINC000053683105

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).