BioLiP

PDB

BioLiP

PDB CCD ID:

A1IUE

Number of entries in BioLiP:

Chemical formula:

C8 H12 Cl N3 O

InChI:

InChI=1S/C8H12ClN3O/c1-6(5-13)12(2)8-10-3-7(9)4-11-8/h3-4,6,13H,5H2,1-2H3/t6-/m0/s1

InChIKey:

JDBRUTDKSYJSEU-LURJTMIESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C[C@@H](CO)N(C)c1ncc(cn1)Cl
CACTVS 3.385	C[C@@H](CO)N(C)c1ncc(Cl)cn1
CACTVS 3.385	C[CH](CO)N(C)c1ncc(Cl)cn1
OpenEye OEToolkits 2.0.7	CC(CO)N(C)c1ncc(cn1)Cl

Name:

(2~{S})-2-[(5-chloranylpyrimidin-2-yl)-methyl-amino]propan-1-ol

ChEMBL:

CHEMBL5311339

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).