BioLiP

PDB

BioLiP

PDB CCD ID:

QL7

Number of entries in BioLiP:

Chemical formula:

C24 H27 F N6 O4

InChI:

InChI=1S/C24H27FN6O4/c1-24(2,34)20(25)14-30-13-15-10-18(19(11-16(15)23(30)33)29-6-8-35-9-7-29)28-22(32)17-12-27-31-5-3-4-26-21(17)31/h3-5,10-12,20,34H,6-9,13-14H2,1-2H3,(H,28,32)/t20-/m1/s1

InChIKey:

AUYCSWFYKYVCLD-HXUWFJFHSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	C(F)(C(C)(C)O)CN1Cc2c(C1=O)cc(c(c2)NC(=O)c3cnn4c3nccc4)N5CCOCC5
OpenEye OEToolkits 2.0.7	CC(C)([C@@H](CN1Cc2cc(c(cc2C1=O)N3CCOCC3)NC(=O)c4cnn5c4nccc5)F)O
CACTVS 3.385	CC(C)(O)[CH](F)CN1Cc2cc(NC(=O)c3cnn4cccnc34)c(cc2C1=O)N5CCOCC5
OpenEye OEToolkits 2.0.7	CC(C)(C(CN1Cc2cc(c(cc2C1=O)N3CCOCC3)NC(=O)c4cnn5c4nccc5)F)O
CACTVS 3.385	CC(C)(O)[C@H](F)CN1Cc2cc(NC(=O)c3cnn4cccnc34)c(cc2C1=O)N5CCOCC5

Name:

N-{2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-(morpholin-4-yl)-1-oxo-2,3-dihydro-1H-isoindol-5-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide

ChEMBL:

CHEMBL4475494

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).