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:

ZVW

Number of entries in BioLiP:

Chemical formula:

C27 H23 F5 N4 O2 S

InChI:

InChI=1S/C27H23F5N4O2S/c1-17(33-25(37)22-4-2-3-5-23(22)27(30,31)32)24-34-35-26(36(24)16-18-6-8-19(28)9-7-18)39-15-14-38-21-12-10-20(29)11-13-21/h2-13,17H,14-16H2,1H3,(H,33,37)/t17-/m0/s1

InChIKey:

SZVUNXFRJYHQBI-KRWDZBQOSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH](NC(=O)c1ccccc1C(F)(F)F)c2nnc(SCCOc3ccc(F)cc3)n2Cc4ccc(F)cc4
OpenEye OEToolkits 1.9.2	CC(c1nnc(n1Cc2ccc(cc2)F)SCCOc3ccc(cc3)F)NC(=O)c4ccccc4C(F)(F)F
OpenEye OEToolkits 1.9.2	C[C@@H](c1nnc(n1Cc2ccc(cc2)F)SCCOc3ccc(cc3)F)NC(=O)c4ccccc4C(F)(F)F
CACTVS 3.385	C[C@H](NC(=O)c1ccccc1C(F)(F)F)c2nnc(SCCOc3ccc(F)cc3)n2Cc4ccc(F)cc4
ACDLabs 12.01	FC(F)(F)c1ccccc1C(=O)NC(c3nnc(SCCOc2ccc(F)cc2)n3Cc4ccc(F)cc4)C

Name:

N-[1-(5-{[2-(4-fluorophenoxy)ethyl]sulfanyl}-4-[(4-fluorophenyl)methyl]-4H-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethyl)benzamide

ZINC:

ZINC000098209682

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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