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:

W07

Number of entries in BioLiP:

Chemical formula:

C24 H34 O5

InChI:

InChI=1S/C24H34O5/c1-23(2,3)22(27)16-29-21-12-8-18(9-13-21)24(4,5)17-6-10-20(11-7-17)28-15-19(26)14-25/h6-13,19,22,25-27H,14-16H2,1-5H3/t19-,22-/m0/s1

InChIKey:

NSXHQTLHHLJUGK-UGKGYDQZSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O(c1ccc(cc1)C(c2ccc(OCC(O)C(C)(C)C)cc2)(C)C)CC(O)CO
OpenEye OEToolkits 1.7.6	CC(C)(C)C(COc1ccc(cc1)C(C)(C)c2ccc(cc2)OCC(CO)O)O
CACTVS 3.370	CC(C)(C)[CH](O)COc1ccc(cc1)C(C)(C)c2ccc(OC[CH](O)CO)cc2
CACTVS 3.370	CC(C)(C)[C@@H](O)COc1ccc(cc1)C(C)(C)c2ccc(OC[C@@H](O)CO)cc2
OpenEye OEToolkits 1.7.6	CC(C)(C)[C@H](COc1ccc(cc1)C(C)(C)c2ccc(cc2)OC[C@H](CO)O)O

Name:

(2S)-3-{4-[2-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}phenyl)propan-2-yl]phenoxy}propane-1,2-diol

ZINC:

ZINC000095920962

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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