BioLiP

PDB

BioLiP

PDB CCD ID:

KGO

Number of entries in BioLiP:

Chemical formula:

C19 H21 N9 O3

InChI:

InChI=1S/C19H21N9O3/c1-20-19(30)16-14(8-24-28(16)2)27-18(29)15-17(25-12-5-21-10-22-6-12)23-7-13(26-15)11-3-4-31-9-11/h5-8,10-11H,3-4,9H2,1-2H3,(H,20,30)(H,23,25)(H,27,29)

InChIKey:

RSBKLGMFVRXKKC-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CNC(=O)c1n(C)ncc1NC(=O)c2nc(cnc2Nc3cncnc3)[C@H]4CCOC4
ACDLabs 12.01	CNC(=O)c1n(C)ncc1NC(=O)c1nc(cnc1Nc1cncnc1)C1CCOC1
OpenEye OEToolkits 2.0.7	CNC(=O)c1c(cnn1C)NC(=O)c2c(ncc(n2)[C@H]3CCOC3)Nc4cncnc4
OpenEye OEToolkits 2.0.7	CNC(=O)c1c(cnn1C)NC(=O)c2c(ncc(n2)C3CCOC3)Nc4cncnc4
CACTVS 3.385	CNC(=O)c1n(C)ncc1NC(=O)c2nc(cnc2Nc3cncnc3)[CH]4CCOC4

Name:

N-[1-methyl-5-(methylcarbamoyl)-1H-pyrazol-4-yl]-6-[(3S)-oxolan-3-yl]-3-[(pyrimidin-5-yl)amino]pyrazine-2-carboxamide

ChEMBL:

CHEMBL3685578

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).