BioLiP

PDB

BioLiP

PDB CCD ID:

46T

Number of entries in BioLiP:

Chemical formula:

C13 H20 N2

InChI:

InChI=1S/C13H20N2/c1-10(2)14-12-8-6-5-7-9-13(12)15-11(3)4/h5-8,10-11H,9H2,1-4H3/b14-12+,15-13+

InChIKey:

WTKTZDHSCKRTLA-QUMQEAAQSA-N

SMILES:

Software	SMILES
CACTVS 3.385 OpenEye OEToolkits 1.9.2	CC(C)N=C1CC=CC=CC1=NC(C)C
ACDLabs 12.01	N(=C1/C(=N/C(C)C)/C=CC=CC1)\C(C)C
OpenEye OEToolkits 1.9.2	CC(C)/N=C/1\CC=CC=C\C1=N/C(C)C

Name:

(1E,2E)-N,N'-di(propan-2-yl)cyclohepta-3,5-diene-1,2-diimine

ZINC:

ZINC000263621192

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).