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

●I-TASSER ●D-I-TASSER ●I-TASSER-MTD ●C-I-TASSER ●CR-I-TASSER ●QUARK ●C-QUARK ●D-QUARK ●DRfold ●DRfold2 ●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 ●TCRfinder

●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 ●DeepMSA2 ●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 Library

PDB CCD ID: A1ABI
Number of entries in BioLiP: 1
Chemical formula: C16 H19 N O4
InChI: InChI=1S/C16H19NO4/c1-4-20-16(19)12-8-17(10(3)18)13-11-7-5-6-9(2)14(11)21-15(12)13/h5-7,12-13,15H,4,8H2,1-3H3/t12-,13+,15+/m1/s1
InChIKey: ZKBHRRUVLLYBJN-IPYPFGDCSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(OCC)C1CN(C2c3cccc(C)c3OC12)C(C)=O
CACTVS 3.385CCOC(=O)[CH]1CN([CH]2[CH]1Oc3c(C)cccc23)C(C)=O
OpenEye OEToolkits 2.0.7CCOC(=O)C1CN(C2C1Oc3c2cccc3C)C(=O)C
CACTVS 3.385CCOC(=O)[C@@H]1CN([C@@H]2[C@H]1Oc3c(C)cccc23)C(C)=O
OpenEye OEToolkits 2.0.7CCOC(=O)[C@@H]1CN([C@@H]2[C@H]1Oc3c2cccc3C)C(=O)C
Name:ethyl (3R,3aS,8bS)-1-acetyl-5-methyl-2,3,3a,8b-tetrahydro-1H-[1]benzofuro[3,2-b]pyrrole-3-carboxylate
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