BioLiP

PDB

BioLiP

PDB CCD ID:

A1BW0

Number of entries in BioLiP:

Chemical formula:

C20 H21 F N6 O2

InChI:

InChI=1S/C20H21FN6O2/c1-20(2,29)18(21)11-25-19(28)14-10-24-16(7-15(14)23-3)17-5-4-13-6-12(8-22)9-26-27(13)17/h4-7,9-10,18,29H,11H2,1-3H3,(H,23,24)(H,25,28)

InChIKey:

QRSLLJXPHSUGHX-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CNc1cc(ncc1C(=O)NC[C@@H](F)C(C)(C)O)c2ccc3cc(cnn23)C#N
ACDLabs 14.52	CC(C)(O)C(F)CNC(=O)c1cnc(cc1NC)c1ccc2cc(cnn12)C#N
OpenEye OEToolkits 3.1.0.0	CC(C)(C(CNC(=O)c1cnc(cc1NC)c2ccc3n2ncc(c3)C#N)F)O
CACTVS 3.385	CNc1cc(ncc1C(=O)NC[CH](F)C(C)(C)O)c2ccc3cc(cnn23)C#N
OpenEye OEToolkits 3.1.0.0	CC(C)([C@@H](CNC(=O)c1cnc(cc1NC)c2ccc3n2ncc(c3)C#N)F)O

Name:

(6P)-6-[(8R)-3-cyanopyrrolo[1,2-b]pyridazin-7-yl]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(methylamino)pyridine-3-carboxamide

ChEMBL:

CHEMBL5895225

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).