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:

89T

Number of entries in BioLiP:

Chemical formula:

C17 H24 N8 O3 S

InChI:

InChI=1S/C17H24N8O3S/c1-11(10-28-4)18-16-8-7-14(23-29(26,27)25(2)3)17(20-16)19-12-5-6-13-15(9-12)22-24-21-13/h5-9,11,23H,10H2,1-4H3,(H2,18,19,20)(H,21,22,24)/t11-/m0/s1

InChIKey:

YQVOHKBYIBRJBY-NSHDSACASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C[C@@H](COC)Nc1ccc(c(n1)Nc2ccc3c(c2)[nH]nn3)NS(=O)(=O)N(C)C
CACTVS 3.385	COC[C@H](C)Nc1ccc(N[S](=O)(=O)N(C)C)c(Nc2ccc3nn[nH]c3c2)n1
OpenEye OEToolkits 2.0.7	CC(COC)Nc1ccc(c(n1)Nc2ccc3c(c2)[nH]nn3)NS(=O)(=O)N(C)C
CACTVS 3.385	COC[CH](C)Nc1ccc(N[S](=O)(=O)N(C)C)c(Nc2ccc3nn[nH]c3c2)n1

Name:

N2-(1,2,3-benzotriazol-5-yl)-N3-(dimethylsulfamoyl)-N6-[(2S)-1-methoxypropan-2-yl]pyridine-2,3,6-triamine

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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