BioLiP

PDB

BioLiP

PDB CCD ID:

S9D

Number of entries in BioLiP:

Chemical formula:

C13 H14 N4 O

InChI:

InChI=1S/C13H14N4O/c1-7-14-13(15-8-1)18-11-4-2-10(3-5-11)12-6-9-16-17-12/h1-5,7-8,12,16-17H,6,9H2/t12-/m0/s1

InChIKey:

IZVIOVJMKGPYAR-LBPRGKRZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C1C[C@H](NN1)c2ccc(Oc3ncccn3)cc2
OpenEye OEToolkits 2.0.6	c1cnc(nc1)Oc2ccc(cc2)C3CCNN3
OpenEye OEToolkits 2.0.6	c1cnc(nc1)Oc2ccc(cc2)[C@@H]3CCNN3
CACTVS 3.385	C1C[CH](NN1)c2ccc(Oc3ncccn3)cc2

Name:

2-[4-[(3~{S})-pyrazolidin-3-yl]phenoxy]pyrimidine

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).