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:

Q58

Number of entries in BioLiP:

Chemical formula:

C26 H30 N6 O4

InChI:

InChI=1S/C26H30N6O4/c1-26(15-33)14-29-23-19(26)11-17(13-28-23)20-5-8-27-25(31-20)32-21-4-3-16(12-22(21)35-2)24(34)30-18-6-9-36-10-7-18/h3-5,8,11-13,18,33H,6-7,9-10,14-15H2,1-2H3,(H,28,29)(H,30,34)(H,27,31,32)/t26-/m1/s1

InChIKey:

SSABYHFPMHHFLH-AREMUKBSSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC1(CNc2c1cc(cn2)c3ccnc(n3)Nc4ccc(cc4OC)C(=O)NC5CCOCC5)CO
CACTVS 3.385	COc1cc(ccc1Nc2nccc(n2)c3cnc4NC[C@](C)(CO)c4c3)C(=O)NC5CCOCC5
OpenEye OEToolkits 2.0.7	C[C@@]1(CNc2c1cc(cn2)c3ccnc(n3)Nc4ccc(cc4OC)C(=O)NC5CCOCC5)CO
CACTVS 3.385	COc1cc(ccc1Nc2nccc(n2)c3cnc4NC[C](C)(CO)c4c3)C(=O)NC5CCOCC5

Name:

DesF-3R/4076;
4-[[4-[(3~{R})-3-(hydroxymethyl)-3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-5-yl]pyrimidin-2-yl]amino]-3-methoxy-~{N}-(oxan-4-yl)benzamide

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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