BioLiP

PDB

BioLiP

PDB CCD ID:

M7D

Number of entries in BioLiP:

Chemical formula:

C21 H17 F N6 O

InChI:

InChI=1S/C21H17FN6O/c1-21(12-28-8-2-3-18(28)19(24)27-21)15-9-14(5-6-16(15)22)26-20(29)17-7-4-13(10-23)11-25-17/h2-9,11H,12H2,1H3,(H2,24,27)(H,26,29)/t21-/m0/s1

InChIKey:

FZFJUKOAGOAQFB-NRFANRHFSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C[C@]1(Cn2cccc2C(=N1)N)c3cc(ccc3F)NC(=O)c4ccc(cn4)C#N
CACTVS 3.385	C[C]1(Cn2cccc2C(=N1)N)c3cc(NC(=O)c4ccc(cn4)C#N)ccc3F
CACTVS 3.385	C[C@]1(Cn2cccc2C(=N1)N)c3cc(NC(=O)c4ccc(cn4)C#N)ccc3F
OpenEye OEToolkits 2.0.7	CC1(Cn2cccc2C(=N1)N)c3cc(ccc3F)NC(=O)c4ccc(cn4)C#N
ACDLabs 12.01	C(#N)c1cnc(cc1)C(Nc2cc(c(F)cc2)C4(N=C(c3cccn3C4)N)C)=O

Name:

N-{3-[(3R)-1-amino-3-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-3-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide

ChEMBL:

CHEMBL3261075

ZINC:

ZINC000169335912

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).