BioLiP

PDB

BioLiP

PDB CCD ID:

K07

Number of entries in BioLiP:

Chemical formula:

C10 H14 Cl N3 O

InChI:

InChI=1S/C10H14ClN3O/c1-14(5-8-2-3-15-6-8)10-9(11)4-12-7-13-10/h4,7-8H,2-3,5-6H2,1H3/t8-/m1/s1

InChIKey:

OYKZBUOZAYBEHE-MRVPVSSYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CN(CC1CCOC1)c2c(cncn2)Cl
CACTVS 3.385	CN(C[C@H]1CCOC1)c2ncncc2Cl
ACDLabs 12.01	n2c(N(CC1COCC1)C)c(cnc2)Cl
OpenEye OEToolkits 2.0.6	CN(C[C@H]1CCOC1)c2c(cncn2)Cl
CACTVS 3.385	CN(C[CH]1CCOC1)c2ncncc2Cl

Name:

5-chloro-N-methyl-N-{[(3R)-oxolan-3-yl]methyl}pyrimidin-4-amine

ZINC:

ZINC000097166125

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).