BioLiP

PDB

BioLiP

PDB CCD ID:

HBQ

Number of entries in BioLiP:

Chemical formula:

C14 H17 F N2 O3

InChI:

InChI=1S/C14H17FN2O3/c1-4-11-13(18)16-10-6-5-9(15)7-12(10)17(11)14(19)20-8(2)3/h5-8,11H,4H2,1-3H3,(H,16,18)/t11-/m0/s1

InChIKey:

KELNNWMENBUHNS-NSHDSACASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC[C@H]1C(=O)Nc2ccc(cc2N1C(=O)OC(C)C)F
CACTVS 3.341	CC[C@@H]1N(C(=O)OC(C)C)c2cc(F)ccc2NC1=O
ACDLabs 10.04	Fc1ccc2c(c1)N(C(=O)OC(C)C)C(C(=O)N2)CC
OpenEye OEToolkits 1.5.0	CCC1C(=O)Nc2ccc(cc2N1C(=O)OC(C)C)F
CACTVS 3.341	CC[CH]1N(C(=O)OC(C)C)c2cc(F)ccc2NC1=O

Name:

ISOPROPYL (2S)-2-ETHYL-7-FLUORO-3-OXO-3,4-DIHYDROQUINOXALINE-1(2H)-CARBOXYLATE

ChEMBL:

CHEMBL301370

DrugBank:

DB07884

ZINC:

ZINC000003916138

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).