BioLiP

PDB

BioLiP

PDB CCD ID:

H49

Number of entries in BioLiP:

Chemical formula:

C17 H22 N4 S

InChI:

InChI=1S/C17H22N4S/c18-17(16-7-3-9-22-16)21-14-5-1-4-13(10-14)11-19-12-15-6-2-8-20-15/h1,3-5,7,9-10,15,19-20H,2,6,8,11-12H2,(H2,18,21)/t15-/m0/s1

InChIKey:

MRTCFHYZEYSLIF-HNNXBMFYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1cc(cc(c1)NC(=N)c2cccs2)CNCC3CCCN3
CACTVS 3.385	N=C(Nc1cccc(CNC[CH]2CCCN2)c1)c3sccc3
OpenEye OEToolkits 1.7.6	c1cc(cc(c1)NC(=N)c2cccs2)CNC[C@@H]3CCCN3
CACTVS 3.385	N=C(Nc1cccc(CNC[C@@H]2CCCN2)c1)c3sccc3

Name:

(S)-N-(3-(((Pyrrolidin-2-ylmethyl)amino)methyl)phenyl)thiophene-2-carboximidamide

ZINC:

ZINC000223077829

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).