BioLiP

PDB

BioLiP

PDB CCD ID:

6RA

Number of entries in BioLiP:

Chemical formula:

C17 H17 N3

InChI:

InChI=1S/C17H17N3/c1-2-8-13-12(6-1)7-5-11-14(13)18-17-19-15-9-3-4-10-16(15)20-17/h1-4,6,8-10,14H,5,7,11H2,(H2,18,19,20)/t14-/m1/s1

InChIKey:

XZIZUQSOFMLIIR-CQSZACIVSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C1C[CH](Nc2[nH]c3ccccc3n2)c4ccccc4C1
CACTVS 3.385	C1C[C@@H](Nc2[nH]c3ccccc3n2)c4ccccc4C1
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)CCCC2Nc3[nH]c4ccccc4n3
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)CCC[C@H]2Nc3[nH]c4ccccc4n3
ACDLabs 12.01	c1cccc2[NH]c(nc12)NC1CCCc2ccccc21

Name:

N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1H-benzimidazol-2-amine

ChEMBL:

CHEMBL510780

DrugBank:

DB16897

ZINC:

ZINC000026440248

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).