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:

RFQ

Number of entries in BioLiP:

Chemical formula:

C24 H21 N4 O2 S2

InChI:

InChI=1S/C24H22N4O2S2/c25-23(21-9-3-11-31-21)27-17-6-1-5-16(13-17)20(29)15-30-19-8-2-7-18(14-19)28-24(26)22-10-4-12-32-22/h1-14,20,29H,15H2,(H2,25,27)(H2,26,28)/t20-/m1/s1

InChIKey:

ZCTCFQXRJWOQIL-HXUWFJFHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O[C@H](COc1cccc([N]C(=N)c2sccc2)c1)c3cccc(NC(=N)c4sccc4)c3
ACDLabs 12.01	N(c3cc(OCC(O)c2cccc(NC(=[N@H])c1sccc1)c2)ccc3)C(=[N@H])c4sccc4
OpenEye OEToolkits 1.7.6	[H]/N=C(/c1cccs1)\Nc2cccc(c2)[C@@H](COc3cccc(c3)[N]/C(=N\[H])/c4cccs4)O
OpenEye OEToolkits 1.7.6	c1cc(cc(c1)NC(=N)c2cccs2)C(COc3cccc(c3)[N]C(=N)c4cccs4)O
CACTVS 3.385	O[CH](COc1cccc([N]C(=N)c2sccc2)c1)c3cccc(NC(=N)c4sccc4)c3

Name:

N-{3-[(1S)-2-(3-{(Z)-[amino(thiophen-2-yl)methylidene]amino}phenoxy)-1-hydroxyethyl]phenyl}thiophene-2-carboximidamide

ZINC:

ZINC000103253473

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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