BioLiP

PDB

BioLiP

PDB CCD ID:

E32

Number of entries in BioLiP:

Chemical formula:

C17 H18 F N5 O

InChI:

InChI=1S/C17H18FN5O/c18-12-7-14-15(8-13(12)21-5-3-10(19)9-21)23(11-1-2-11)17(24)16-20-4-6-22(14)16/h4,6-8,10-11H,1-3,5,9,19H2/t10-/m0/s1

InChIKey:

FBYRCTKKXBIHCM-JTQLQIEISA-N

SMILES:

Software	SMILES
CACTVS 3.385	N[CH]1CCN(C1)c2cc3N(C4CC4)C(=O)c5nccn5c3cc2F
OpenEye OEToolkits 2.0.6	c1cn-2c(n1)C(=O)N(c3c2cc(c(c3)N4CC[C@@H](C4)N)F)C5CC5
OpenEye OEToolkits 2.0.6	c1cn-2c(n1)C(=O)N(c3c2cc(c(c3)N4CCC(C4)N)F)C5CC5
CACTVS 3.385	N[C@H]1CCN(C1)c2cc3N(C4CC4)C(=O)c5nccn5c3cc2F

Name:

7-[(3~{S})-3-azanylpyrrolidin-1-yl]-5-cyclopropyl-8-fluoranyl-imidazo[1,2-a]quinoxalin-4-one

ChEMBL:

CHEMBL4210894

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).