BioLiP

PDB

BioLiP

PDB CCD ID:

QA4

Number of entries in BioLiP:

Chemical formula:

C19 H25 N7 O3 S2

InChI:

InChI=1S/C19H25N7O3S2/c27-14(9-11-1-2-11)20-16-22-24-18(30-16)26-7-5-13(6-8-26)29-19-25-23-17(31-19)21-15(28)10-12-3-4-12/h11-13H,1-10H2,(H,20,22,27)(H,21,23,28)

InChIKey:

JHCGNAVCXZTYNC-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C1CC1CC(=O)Nc2nnc(s2)N3CCC(CC3)Oc4nnc(s4)NC(=O)CC5CC5
ACDLabs 12.01	N(C(CC1CC1)=O)c5nnc(OC4CCN(c2sc(nn2)NC(CC3CC3)=O)CC4)s5
CACTVS 3.385	O=C(CC1CC1)Nc2sc(OC3CCN(CC3)c4sc(NC(=O)CC5CC5)nn4)nn2

Name:

2-cyclopropyl-N-{5-[4-({5-[(cyclopropylacetyl)amino]-1,3,4-thiadiazol-2-yl}oxy)piperidin-1-yl]-1,3,4-thiadiazol-2-yl}acetamide

ChEMBL:

CHEMBL3769897

ZINC:

ZINC000653697664

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).