Home Research COVID-19 Services Publications People Teaching Job Opening News Forum --> -->
Online Services

I-TASSER I-TASSER-MTD C-I-TASSER CR-I-TASSER QUARK C-QUARK LOMETS MUSTER CEthreader SEGMER DeepFold DeepFoldRNA FoldDesign COFACTOR COACH MetaGO TripletGO IonCom FG-MD ModRefiner REMO DEMO DEMO-EM DMFold SPRING COTH Threpp PEPPI BSpred ANGLOR EDock BSP-SLIM SAXSTER FUpred ThreaDom ThreaDomEx EvoDesign BindProf BindProfX SSIPe GPCR-I-TASSER MAGELLAN ResQ STRUM DAMpred

TM-score TM-align US-align MM-align RNA-align NW-align LS-align EDTSurf MVP MVP-Fit SPICKER HAAD PSSpred 3DRobot MR-REX I-TASSER-MR SVMSEQ NeBcon ResPRE TripletRes DeepPotential WDL-RF ATPbind DockRMSD DeepMSA FASPR EM-Refiner GPU-I-TASSER

BioLiP E. coli GLASS GPCR-HGmod GPCR-RD GPCR-EXP Tara-3D TM-fold DECOYS POTENTIAL RW/RWplus EvoEF HPSF THE-DB ADDRESS Alpaca-Antibody CASP7 CASP8 CASP9 CASP10 CASP11 CASP12 CASP13 CASP14

BioLiP

PDB CCD ID: HBQ
Number of entries in BioLiP: 4
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:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC[C@H]1C(=O)Nc2ccc(cc2N1C(=O)OC(C)C)F
CACTVS 3.341CC[C@@H]1N(C(=O)OC(C)C)c2cc(F)ccc2NC1=O
ACDLabs 10.04Fc1ccc2c(c1)N(C(=O)OC(C)C)C(C(=O)N2)CC
OpenEye OEToolkits 1.5.0CCC1C(=O)Nc2ccc(cc2N1C(=O)OC(C)C)F
CACTVS 3.341CC[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, Peter L 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).
  • yangzhanglabumich.edu | (734) 647-1549 | 100 Washtenaw Avenue, Ann Arbor, MI 48109-2218