BioLiP

PDB

BioLiP

PDB CCD ID:

LSV

Number of entries in BioLiP:

Chemical formula:

C21 H23 N5 O4

InChI:

InChI=1S/C21H23N5O4/c1-21(13-27)11-14-9-16(17(10-18(14)30-21)25-5-7-29-8-6-25)24-20(28)15-12-23-26-4-2-3-22-19(15)26/h2-4,9-10,12,27H,5-8,11,13H2,1H3,(H,24,28)/t21-/m1/s1

InChIKey:

JLKSBHRAVFWETB-OAQYLSRUSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC1(Cc2cc(c(cc2O1)N3CCOCC3)NC(=O)c4cnn5c4nccc5)CO
ACDLabs 12.01	c45cc(NC(c1c2n(nc1)cccn2)=O)c(N3CCOCC3)cc4OC(C5)(C)CO
CACTVS 3.385	C[C@]1(CO)Cc2cc(NC(=O)c3cnn4cccnc34)c(cc2O1)N5CCOCC5
CACTVS 3.385	C[C]1(CO)Cc2cc(NC(=O)c3cnn4cccnc34)c(cc2O1)N5CCOCC5
OpenEye OEToolkits 2.0.7	C[C@@]1(Cc2cc(c(cc2O1)N3CCOCC3)NC(=O)c4cnn5c4nccc5)CO

Name:

N-[(2R)-2-(hydroxymethyl)-2-methyl-6-(morpholin-4-yl)-2,3-dihydro-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

ChEMBL:

CHEMBL4466517

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).