BioLiP Library

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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 ●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

BioLiP

PDB CCD ID:

A1AIP

Number of entries in BioLiP:

Chemical formula:

C24 H28 N6 O2 S

InChI:

InChI=1S/C24H28N6O2S/c1-14(2)22(17-8-7-16-6-5-9-33(31,32)21(16)10-17)28-24-18-11-20(27-23(18)25-13-26-24)19-12-30(4)29-15(19)3/h7-8,10-14,22H,5-6,9H2,1-4H3,(H2,25,26,27,28)/t22-/m0/s1

InChIKey:

VILWAZRPFRUPAE-QFIPXVFZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)[C@H](Nc1ncnc2[nH]c(cc12)c3cn(C)nc3C)c4ccc5CCC[S](=O)(=O)c5c4
ACDLabs 12.01	Cn1cc(c(C)n1)c1cc2c([NH]1)ncnc2NC(c1ccc2CCCS(=O)(=O)c2c1)C(C)C
OpenEye OEToolkits 2.0.7	Cc1c(cn(n1)C)c2cc3c([nH]2)ncnc3N[C@H](c4ccc5c(c4)S(=O)(=O)CCC5)C(C)C
OpenEye OEToolkits 2.0.7	Cc1c(cn(n1)C)c2cc3c([nH]2)ncnc3NC(c4ccc5c(c4)S(=O)(=O)CCC5)C(C)C
CACTVS 3.385	CC(C)[CH](Nc1ncnc2[nH]c(cc12)c3cn(C)nc3C)c4ccc5CCC[S](=O)(=O)c5c4

Name:

7-[(1S)-1-{[(6P)-6-(1,3-dimethyl-1H-pyrazol-4-yl)-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)(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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