Home Research COVID-19 Services Publications People Teaching Job Opening News Forum Lab Only
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 ●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: A1ABT
Number of entries in BioLiP: 1
Chemical formula: C14 H17 N3 O
InChI: InChI=1S/C14H17N3O/c1-15-8-10-9-17-13(18)6-7-16(17)14(10)11-4-2-3-5-12(11)15/h2-5,10,14H,6-9H2,1H3/t10-,14+/m1/s1
InChIKey: YMPPAOWOIQRIMM-YGRLFVJLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN1CC2CN3C(=O)CCN3C2c4c1cccc4
CACTVS 3.385CN1C[C@@H]2CN3N(CCC3=O)[C@@H]2c4ccccc14
OpenEye OEToolkits 2.0.7CN1C[C@@H]2CN3C(=O)CCN3[C@@H]2c4c1cccc4
ACDLabs 12.01O=C1CCN2C3c4ccccc4N(C)CC3CN12
CACTVS 3.385CN1C[CH]2CN3N(CCC3=O)[CH]2c4ccccc14
Name:(6aR,8R,12R,12aS)-5-methyl-5,6a,7,10,11,12a-hexahydro-6H,9H-pyrazolo[1',2':1,2]pyrazolo[4,3-c]quinolin-9-one
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)(download the PDF file).
  • 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).

    • zhanglabzhanggroup.org | +65-6601-1241 | Computing 1, 13 Computing Drive, Singapore 117417