BioLiP

PDB

BioLiP

PDB CCD ID:

S9I

Number of entries in BioLiP:

Chemical formula:

C19 H22 N6 O S

InChI:

InChI=1S/C19H22N6OS/c1-11-4-5-16(20-8-11)15-6-14(15)10-26-18-7-17(22-12(2)23-18)21-9-19-25-24-13(3)27-19/h4-5,7-8,14-15H,6,9-10H2,1-3H3,(H,21,22,23)/t14-,15+/m1/s1

InChIKey:

WQKPZDLZRFTMTI-CABCVRRESA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Cc1ccc(nc1)C1CC1COc1cc(nc(C)n1)NCc1nnc(C)s1
OpenEye OEToolkits 2.0.7	Cc1ccc(nc1)[C@H]2C[C@@H]2COc3cc(nc(n3)C)NCc4nnc(s4)C
CACTVS 3.385	Cc1ccc(nc1)[C@H]2C[C@@H]2COc3cc(NCc4sc(C)nn4)nc(C)n3
CACTVS 3.385	Cc1ccc(nc1)[CH]2C[CH]2COc3cc(NCc4sc(C)nn4)nc(C)n3
OpenEye OEToolkits 2.0.7	Cc1ccc(nc1)C2CC2COc3cc(nc(n3)C)NCc4nnc(s4)C

Name:

2-methyl-6-{[(1S,2S)-2-(5-methylpyridin-2-yl)cyclopropyl]methoxy}-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]pyrimidin-4-amine

ChEMBL:

CHEMBL5314924

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).