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:

T6Y

Number of entries in BioLiP:

Chemical formula:

C11 H15 Cl N2 O S

InChI:

InChI=1S/C11H15ClN2OS/c1-9(15)14-6-4-13(5-7-14)8-10-2-3-11(12)16-10/h2-3H,4-8H2,1H3

InChIKey:

KIKCPJKIAGFHCO-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	N1(CCN(CC1)C(C)=O)Cc2ccc(s2)Cl
CACTVS 3.385	CC(=O)N1CCN(CC1)Cc2sc(Cl)cc2
OpenEye OEToolkits 2.0.7	CC(=O)N1CCN(CC1)Cc2ccc(s2)Cl

Name:

1-{4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl}ethan-1-one

ZINC:

ZINC000045291477

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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