BioLiP

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●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:

RI8

Number of entries in BioLiP:

Chemical formula:

C16 H15 F2 N5 O3 S2

InChI:

InChI=1S/C16H15F2N5O3S2/c1-2-5-28(25,26)23-10-4-3-9(17)13(11(10)18)22-16(24)8-6-27-14-12(8)20-7-21-15(14)19/h3-4,6-7,23H,2,5H2,1H3,(H,22,24)(H2,19,20,21)

InChIKey:

WWRQXSNKYPVJOU-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=S(=O)(Nc1ccc(F)c(c1F)NC(=O)c2c3ncnc(c3sc2)N)CCC
CACTVS 3.370	CCC[S](=O)(=O)Nc1ccc(F)c(NC(=O)c2csc3c(N)ncnc23)c1F
OpenEye OEToolkits 1.7.6	CCCS(=O)(=O)Nc1ccc(c(c1F)NC(=O)c2csc3c2ncnc3N)F

Name:

4-amino-N-{2,6-difluoro-3-[(propylsulfonyl)amino]phenyl}thieno[3,2-d]pyrimidine-7-carboxamide

ChEMBL:

CHEMBL2047876

ZINC:

ZINC000084669114

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).

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