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 ●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:

S56

Number of entries in BioLiP:

Chemical formula:

C28 H30 N6 O3

InChI:

InChI=1S/C28H30N6O3/c1-18(2)33-28(35)20(16-29)15-23-24(25-26(30)31-17-32-27(25)34(23)13-14-36-3)19-9-11-22(12-10-19)37-21-7-5-4-6-8-21/h4-12,17-18,20H,13-15H2,1-3H3,(H,33,35)(H2,30,31,32)/t20-/m0/s1

InChIKey:

GAMOPTBAZOPJOL-FQEVSTJZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COCCn1c(C[C@@H](C#N)C(=O)NC(C)C)c(c2ccc(Oc3ccccc3)cc2)c4c(N)ncnc14
OpenEye OEToolkits 2.0.6	CC(C)NC(=O)C(Cc1c(c2c(ncnc2n1CCOC)N)c3ccc(cc3)Oc4ccccc4)C#N
OpenEye OEToolkits 2.0.6	CC(C)NC(=O)[C@@H](Cc1c(c2c(ncnc2n1CCOC)N)c3ccc(cc3)Oc4ccccc4)C#N
CACTVS 3.385	COCCn1c(C[CH](C#N)C(=O)NC(C)C)c(c2ccc(Oc3ccccc3)cc2)c4c(N)ncnc14
ACDLabs 12.01	O=C(C(C#N)Cc3c(c2ccc(Oc1ccccc1)cc2)c4c(n3CCOC)ncnc4N)NC(C)C

Name:

(2S)-3-[4-amino-7-(2-methoxyethyl)-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-N-(propan-2-yl)propanamide;
Rao-IV-156, bound form

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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