BioLiP

PDB

BioLiP

PDB CCD ID:

RH2

Number of entries in BioLiP:

Chemical formula:

C16 H22 N4 O S

InChI:

InChI=1S/C16H22N4OS/c17-8-2-1-5-14(16(18)21)20-11-13-6-7-15(22-13)12-4-3-9-19-10-12/h3-4,6-7,9-10,14,20H,1-2,5,8,11,17H2,(H2,18,21)/t14-/m0/s1

InChIKey:

KBSBPTGVGQZWKP-AWEZNQCLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	c1cc(cnc1)c2ccc(s2)CNC(CCCCN)C(=O)N
CACTVS 3.385	NCCCC[C@H](NCc1sc(cc1)c2cccnc2)C(N)=O
OpenEye OEToolkits 1.9.2	c1cc(cnc1)c2ccc(s2)CN[C@@H](CCCCN)C(=O)N
CACTVS 3.385	NCCCC[CH](NCc1sc(cc1)c2cccnc2)C(N)=O
ACDLabs 12.01	NC(C(NCc1sc(cc1)c2cccnc2)CCCCN)=O

Name:

N~2~-{[5-(pyridin-3-yl)thiophen-2-yl]methyl}-L-lysinamide

ZINC:

ZINC000263620638

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).