BioLiP

PDB

BioLiP

PDB CCD ID:

ZYH

Number of entries in BioLiP:

Chemical formula:

C25 H30 N6 O2

InChI:

InChI=1S/C25H30N6O2/c32-24(19-7-8-21-22(15-19)33-23(28-21)18-5-2-1-3-6-18)31-16-20(17-31)29-11-13-30(14-12-29)25-26-9-4-10-27-25/h4,7-10,15,18,20H,1-3,5-6,11-14,16-17H2

InChIKey:

IABLYMUVWHQTGC-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	O=C(N1CC(C1)N2CCN(CC2)c3ncccn3)c4ccc5nc(oc5c4)C6CCCCC6
ACDLabs 12.01	O=C(c1ccc2nc(oc2c1)C3CCCCC3)N6CC(N5CCN(c4ncccn4)CC5)C6
OpenEye OEToolkits 1.7.0	c1cnc(nc1)N2CCN(CC2)C3CN(C3)C(=O)c4ccc5c(c4)oc(n5)C6CCCCC6

Name:

(2-cyclohexyl-1,3-benzoxazol-6-yl){3-[4-(pyrimidin-2-yl)piperazin-1-yl]azetidin-1-yl}methanone

ChEMBL:

CHEMBL1615314

ZINC:

ZINC000064746721

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).