BioLiP

PDB

BioLiP

PDB CCD ID:

01O

Number of entries in BioLiP:

Chemical formula:

C7 H12 N4

InChI:

InChI=1S/C7H12N4/c1-11-4-5(3-8)2-6(11)7(9)10/h2,4H,3,8H2,1H3,(H3,9,10)

InChIKey:

DOVCUCQMMYPADA-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	Cn1cc(cc1C(=N)N)CN
CACTVS 3.370	Cn1cc(CN)cc1C(N)=N
ACDLabs 12.01	[N@H]=C(c1cc(cn1C)CN)N
OpenEye OEToolkits 1.7.0	[H]/N=C(\c1cc(cn1C)CN)/N

Name:

4-(aminomethyl)-1-methyl-1H-pyrrole-2-carboximidamide

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).