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:

A1EAG

Number of entries in BioLiP:

Chemical formula:

C16 H23 N3 O3 S

InChI:

InChI=1S/C16H23N3O3S/c20-12-1-5-18(10-12)15-17-9-13(23-15)14(21)19-6-2-16(11-19)3-7-22-8-4-16/h9,12,20H,1-8,10-11H2/t12-/m0/s1

InChIKey:

PDHLSHPRWHXZMR-LBPRGKRZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O[CH]1CCN(C1)c2sc(cn2)C(=O)N3CCC4(CCOCC4)C3
CACTVS 3.385	O[C@H]1CCN(C1)c2sc(cn2)C(=O)N3CCC4(CCOCC4)C3
OpenEye OEToolkits 2.0.7	c1c(sc(n1)N2CCC(C2)O)C(=O)N3CCC4(C3)CCOCC4
OpenEye OEToolkits 2.0.7	c1c(sc(n1)N2CC[C@@H](C2)O)C(=O)N3CCC4(C3)CCOCC4

Name:

8-oxa-2-azaspiro[4.5]decan-2-yl-[2-[(3~{S})-3-oxidanylpyrrolidin-1-yl]-1,3-thiazol-5-yl]methanone

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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