BioLiP

PDB

BioLiP

PDB CCD ID:

RC2

Number of entries in BioLiP:

Chemical formula:

C17 H19 N7 O2 S

InChI:

InChI=1S/C17H19N7O2S/c18-10-14(25)20-12-3-1-2-11(8-12)16-22-24-15(26)9-13(21-17(24)27-16)23-6-4-19-5-7-23/h1-3,8-9,19H,4-7,10,18H2,(H,20,25)

InChIKey:

ITNCYPYTFKVCFI-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	NCC(=O)Nc1cccc(c1)C2=NN3C(=O)C=C(N=C3S2)N4CCNCC4
ACDLabs 12.01	O=C(Nc4cccc(C1=NN2C(=O)C=C(N=C2S1)N3CCNCC3)c4)CN
OpenEye OEToolkits 1.7.2	c1cc(cc(c1)NC(=O)CN)C2=NN3C(=O)C=C(N=C3S2)N4CCNCC4

Name:

N-{3-[5-oxo-7-(piperazin-1-yl)-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl]phenyl}glycinamide

ChEMBL:

CHEMBL1472460

ZINC:

ZINC000036381000

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).