BioLiP

PDB

BioLiP

PDB CCD ID:

5UO

Number of entries in BioLiP:

Chemical formula:

C23 H23 Cl N6 O

InChI:

InChI=1S/C23H23ClN6O/c24-19-3-1-17(2-4-19)18-7-11-29(12-8-18)10-6-16-13-28-30(14-16)22-21-20(5-9-25-22)23(31)27-15-26-21/h1-5,9,13-15,18H,6-8,10-12H2,(H,26,27,31)

InChIKey:

SQDIBEJSOSAPGF-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.4	c1cc(ccc1C2CCN(CC2)CCc3cnn(c3)c4c5c(ccn4)C(=O)NC=N5)Cl
CACTVS 3.385	Clc1ccc(cc1)C2CCN(CC2)CCc3cnn(c3)c4nccc5C(=O)NC=Nc45

Name:

8-[4-[2-[4-(4-chlorophenyl)piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one

ChEMBL:

CHEMBL3775977

ZINC:

ZINC000263621056

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).