BioLiP

PDB

BioLiP

PDB CCD ID:

1NM

Number of entries in BioLiP:

Chemical formula:

C17 H18 F N5 O2 S2

InChI:

InChI=1S/C17H18FN5O2S2/c1-24-12-3-2-10(6-13(12)25-5-4-18)16-21-11(8-26-16)9-27-17-22-14(19)7-15(20)23-17/h2-3,6-8H,4-5,9H2,1H3,(H4,19,20,22,23)

InChIKey:

ZWMGIFUNVAXYGP-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	COc1ccc(cc1OCCF)c2nc(cs2)CSc3nc(cc(n3)N)N
CACTVS 3.370	COc1ccc(cc1OCCF)c2scc(CSc3nc(N)cc(N)n3)n2
ACDLabs 12.01	FCCOc1c(OC)ccc(c1)c2nc(cs2)CSc3nc(N)cc(n3)N

Name:

2-[({2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-1,3-thiazol-4-yl}methyl)sulfanyl]pyrimidine-4,6-diamine

ChEMBL:

CHEMBL2426582

ZINC:

ZINC000095921333

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).