BioLiP

PDB

BioLiP

PDB CCD ID:

NUJ

Number of entries in BioLiP:

Chemical formula:

C11 H17 N3 O

InChI:

InChI=1S/C11H17N3O/c1-7-4-11(13-8(2)12-7)14(3)9-5-10(15)6-9/h4,9-10,15H,5-6H2,1-3H3/t9-,10-

InChIKey:

SEZOHQAJJCEOMQ-MGCOHNPYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN([CH]1C[CH](O)C1)c2cc(C)nc(C)n2
OpenEye OEToolkits 2.0.6	Cc1cc(nc(n1)C)N(C)C2CC(C2)O
ACDLabs 12.01	N(c1nc(C)nc(c1)C)(C)C2CC(C2)O
CACTVS 3.385	CN([C@@H]1C[C@@H](O)C1)c2cc(C)nc(C)n2

Name:

trans-3-[(2,6-dimethylpyrimidin-4-yl)(methyl)amino]cyclobutan-1-ol

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).