BioLiP

PDB

BioLiP

PDB CCD ID:

14W

Number of entries in BioLiP:

Chemical formula:

C10 H15 N3

InChI:

InChI=1S/C10H15N3/c1-8(12)13-7-10-4-2-3-9(5-10)6-11/h2-5H,6-7,11H2,1H3,(H2,12,13)

InChIKey:

RODUKNYOEVZQPR-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CC(=N)NCc1cccc(CN)c1
ACDLabs 10.04	[N@H]=C(NCc1cccc(c1)CN)C
OpenEye OEToolkits 1.5.0	[H]N=C(C)NCc1cccc(c1)CN
OpenEye OEToolkits 1.5.0	[H]/N=C(/C)\NCc1cccc(c1)CN

Name:

N-(3-(AMINOMETHYL)BENZYL)ACETAMIDINE

ChEMBL:

CHEMBL107251

DrugBank:

DB02044

ZINC:

ZINC000003870614

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).