BioLiP

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●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:

0KT

Number of entries in BioLiP:

Chemical formula:

C22 H23 F3 N2 O4 S

InChI:

InChI=1S/C22H23F3N2O4S/c1-26(32(29,30)19-7-4-3-5-8-19)18-12-10-17(11-13-18)21(28,22(23,24)25)20-9-6-14-27(20)15-16-31-2/h3-14,28H,15-16H2,1-2H3/t21-/m0/s1

InChIKey:

YNUCWQDMZHYFEC-NRFANRHFSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CN(c1ccc(cc1)C(c2cccn2CCOC)(C(F)(F)F)O)S(=O)(=O)c3ccccc3
CACTVS 3.370	COCCn1cccc1[C@@](O)(c2ccc(cc2)N(C)[S](=O)(=O)c3ccccc3)C(F)(F)F
OpenEye OEToolkits 1.7.6	CN(c1ccc(cc1)[C@](c2cccn2CCOC)(C(F)(F)F)O)S(=O)(=O)c3ccccc3
ACDLabs 12.01	O=S(=O)(c1ccccc1)N(c2ccc(cc2)C(O)(c3cccn3CCOC)C(F)(F)F)C
CACTVS 3.370	COCCn1cccc1[C](O)(c2ccc(cc2)N(C)[S](=O)(=O)c3ccccc3)C(F)(F)F

Name:

N-methyl-N-(4-{(1S)-2,2,2-trifluoro-1-hydroxy-1-[1-(2-methoxyethyl)-1H-pyrrol-2-yl]ethyl}phenyl)benzenesulfonamide

ZINC:

ZINC000084605093

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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