BioLiP

PDB

BioLiP

PDB CCD ID:

RK1

Number of entries in BioLiP:

Chemical formula:

C17 H25 N3 O

InChI:

InChI=1S/C17H25N3O/c1-3-17(10-11-18-12-13-20(17)4-2)16(21)19-14-15-8-6-5-7-9-15/h5-9,11H,3-4,10,12-14H2,1-2H3,(H,19,21)/t17-/m1/s1

InChIKey:

ZQBDTUTZFRWAGO-QGZVFWFLSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	C(C1(CC=NCCN1CC)C(=O)NCc2ccccc2)C
CACTVS 3.385	CCN1CCN=CC[C]1(CC)C(=O)NCc2ccccc2
OpenEye OEToolkits 2.0.6	CCC1(CC=NCCN1CC)C(=O)NCc2ccccc2
OpenEye OEToolkits 2.0.6	CC[C@@]1(CC=NCCN1CC)C(=O)NCc2ccccc2
CACTVS 3.385	CCN1CCN=CC[C@]1(CC)C(=O)NCc2ccccc2

Name:

(7R)-N-benzyl-1,7-diethyl-2,3,6,7-tetrahydro-1H-1,4-diazepine-7-carboxamide

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).