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:

RQ8

Number of entries in BioLiP:

Chemical formula:

C16 H14 Br F2 N3 O3

InChI:

InChI=1S/C16H14BrF2N3O3/c1-16(18,19)11-4-10(6-21-7-11)14(23)22-13(15(24)25)3-9-2-12(17)8-20-5-9/h2,4-8,13H,3H2,1H3,(H,22,23)(H,24,25)/t13-/m0/s1

InChIKey:

SWEUDKUVJIPKFX-ZDUSSCGKSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Brc1cc(CC(NC(=O)c2cc(cnc2)C(C)(F)F)C(=O)O)cnc1
CACTVS 3.385	CC(F)(F)c1cncc(c1)C(=O)N[C@@H](Cc2cncc(Br)c2)C(O)=O
OpenEye OEToolkits 2.0.7	CC(c1cc(cnc1)C(=O)N[C@@H](Cc2cc(cnc2)Br)C(=O)O)(F)F
OpenEye OEToolkits 2.0.7	CC(c1cc(cnc1)C(=O)NC(Cc2cc(cnc2)Br)C(=O)O)(F)F
CACTVS 3.385	CC(F)(F)c1cncc(c1)C(=O)N[CH](Cc2cncc(Br)c2)C(O)=O

Name:

3-(5-bromopyridin-3-yl)-N-[5-(1,1-difluoroethyl)pyridine-3-carbonyl]-L-alanine

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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