BioLiP

PDB

BioLiP

PDB CCD ID:

F1V

Number of entries in BioLiP:

Chemical formula:

C16 H22 N2 O2

InChI:

InChI=1S/C16H22N2O2/c1-16(2,3)15(19)17-8-7-11-10-18-14-6-5-12(20-4)9-13(11)14/h5-6,9-10,18H,7-8H2,1-4H3,(H,17,19)

InChIKey:

CUMVZJLZCUYFCZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c1(OC)ccc2c(c1)c(CCNC(=O)C(C)(C)C)cn2
OpenEye OEToolkits 2.0.6	CC(C)(C)C(=O)NCCc1c[nH]c2c1cc(cc2)OC
CACTVS 3.385	COc1ccc2[nH]cc(CCNC(=O)C(C)(C)C)c2c1

Name:

N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2,2-dimethylpropanamide

ChEMBL:

CHEMBL4090925

ZINC:

ZINC000004487699

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).