BioLiP

PDB

BioLiP

PDB CCD ID:

ZVG

Number of entries in BioLiP:

Chemical formula:

C19 H24 F N7 O2

InChI:

InChI=1S/C19H24FN7O2/c1-11(2)26-14-5-16(27-18-24-7-12(6-21)8-25-18)22-9-13(14)17(28)23-10-15(20)19(3,4)29/h5,7-9,11,15,29H,10H2,1-4H3,(H,23,28)(H2,22,24,25,26,27)/t15-/m1/s1

InChIKey:

UFIWUTUQZFYHKK-OAHLLOKOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)Nc1cc(ncc1C(=O)NC[C@H](C(C)(C)O)F)Nc2ncc(cn2)C#N
CACTVS 3.385	CC(C)Nc1cc(Nc2ncc(cn2)C#N)ncc1C(=O)NC[C@@H](F)C(C)(C)O
CACTVS 3.385	CC(C)Nc1cc(Nc2ncc(cn2)C#N)ncc1C(=O)NC[CH](F)C(C)(C)O
OpenEye OEToolkits 2.0.7	CC(C)Nc1cc(ncc1C(=O)NCC(C(C)(C)O)F)Nc2ncc(cn2)C#N
ACDLabs 12.01	CC(C)(O)C(F)CNC(=O)c1cnc(Nc2ncc(cn2)C#N)cc1NC(C)C

Name:

6-[(5-cyanopyrimidin-2-yl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(propan-2-yl)amino]pyridine-3-carboxamide

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).