BioLiP

PDB

BioLiP

PDB CCD ID:

DC7

Number of entries in BioLiP:

Chemical formula:

C16 H22 N4 O S

InChI:

InChI=1S/C16H22N4OS/c1-20(10-13-3-2-6-18-9-13)11-15-19-14(12-22-15)16(21)4-7-17-8-5-16/h2-3,6,9,12,17,21H,4-5,7-8,10-11H2,1H3

InChIKey:

QKMHFIHZICPGSU-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CN(Cc1cccnc1)Cc2nc(cs2)C3(CCNCC3)O
ACDLabs 12.01	c1cc(cnc1)CN(Cc3nc(C2(O)CCNCC2)cs3)C
CACTVS 3.385	CN(Cc1cccnc1)Cc2scc(n2)C3(O)CCNCC3

Name:

4-[2-({methyl[(pyridin-3-yl)methyl]amino}methyl)-1,3-thiazol-4-yl]piperidin-4-ol

ZINC:

ZINC000225476656

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).