BioLiP

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●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

BioLiP

PDB CCD ID:

A1AN0

Number of entries in BioLiP:

Chemical formula:

C19 H21 Br N4 O2 S

InChI:

InChI=1S/C19H21BrN4O2S/c1-11(2)17(24-19-14-9-16(20)23-18(14)21-10-22-19)13-6-5-12-4-3-7-27(25,26)15(12)8-13/h5-6,8-11,17H,3-4,7H2,1-2H3,(H2,21,22,23,24)/t17-/m1/s1

InChIKey:

VAONVVNMXRCJSV-QGZVFWFLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)Br
CACTVS 3.385	CC(C)[C@H](Nc1ncnc2[nH]c(Br)cc12)c3ccc4CCC[S](=O)(=O)c4c3
OpenEye OEToolkits 2.0.7	CC(C)[C@@H](c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)Br
ACDLabs 12.01	CC(C)C(Nc1ncnc2[NH]c(Br)cc21)c1ccc2CCCS(=O)(=O)c2c1
CACTVS 3.385	CC(C)[CH](Nc1ncnc2[nH]c(Br)cc12)c3ccc4CCC[S](=O)(=O)c4c3

Name:

7-{(1R)-1-[(6-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-methylpropyl}-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione

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).

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