BioLiP

PDB

BioLiP

PDB CCD ID:

A1BHB

Number of entries in BioLiP:

Chemical formula:

C16 H15 N5 O

InChI:

InChI=1S/C16H15N5O/c22-16(12-3-1-5-13-11(12)4-2-6-18-13)20-14-9-19-21-8-7-17-10-15(14)21/h1-6,9,17H,7-8,10H2,(H,20,22)

InChIKey:

ALEBBVRGFLOKSV-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O=C(Nc1cnn2CCNCc12)c3cccc4ncccc34
OpenEye OEToolkits 3.1.0.0	c1cc(c2cccnc2c1)C(=O)Nc3cnn4c3CNCC4
ACDLabs 14.52	O=C(Nc1cnn2CCNCc12)c1cccc2ncccc21

Name:

N-[(8S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]quinoline-5-carboxamide

ChEMBL:

CHEMBL5606809

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).