BioLiP Library

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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 ●DeepMSA2 ●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 Library

PDB

BioLiP

PDB CCD ID:

D97

Number of entries in BioLiP:

Chemical formula:

C20 H25 N3 O4

InChI:

InChI=1S/C20H25N3O4/c24-19-17(22-11-13-9-14-3-1-2-4-15(14)21-10-13)16-12-26-20(27-16)18(19)23-5-7-25-8-6-23/h1-4,9-10,16-20,22,24H,5-8,11-12H2/t16-,17-,18-,19+,20-/m1/s1

InChIKey:

BOMGHVJKULNWEW-LTFPLMDUSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1ccc2c(c1)cc(cn2)CN[C@@H]3[C@H]4CO[C@H](O4)[C@@H]([C@H]3O)N5CCOCC5
CACTVS 3.385	O[CH]1[CH](NCc2cnc3ccccc3c2)[CH]4CO[CH](O4)[CH]1N5CCOCC5
OpenEye OEToolkits 2.0.6	c1ccc2c(c1)cc(cn2)CNC3C4COC(O4)C(C3O)N5CCOCC5
CACTVS 3.385	O[C@H]1[C@H](NCc2cnc3ccccc3c2)[C@H]4CO[C@H](O4)[C@@H]1N5CCOCC5
ACDLabs 12.01	O5CCN(C3C4OCC(C(NCc1cc2c(nc1)cccc2)C3O)O4)CC5

Name:

(1S,2S,3S,4R,5R)-4-(morpholin-4-yl)-2-[(quinolin-3-ylmethyl)amino]-6,8-dioxabicyclo[3.2.1]octan-3-ol

ZINC:

ZINC000012483987

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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