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:

9ID

Number of entries in BioLiP:

Chemical formula:

C22 H23 N7 O2

InChI:

InChI=1S/C22H23N7O2/c1-29-13-17(11-25-29)26-21-19(20(23)30)28-18(12-24-21)15-8-5-9-16(10-15)27-22(31)14-6-3-2-4-7-14/h2-4,6-8,11-13,16H,5,9-10H2,1H3,(H2,23,30)(H,24,26)(H,27,31)/t16-/m1/s1

InChIKey:

HGABYPLXBWLABT-MRXNPFEDSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cn1cc(Nc2ncc(nc2C(N)=O)C3=CCC[CH](C3)NC(=O)c4ccccc4)cn1
CACTVS 3.385	Cn1cc(Nc2ncc(nc2C(N)=O)C3=CCC[C@H](C3)NC(=O)c4ccccc4)cn1
OpenEye OEToolkits 2.0.7	Cn1cc(cn1)Nc2c(nc(cn2)C3=CCC[C@H](C3)NC(=O)c4ccccc4)C(=O)N
ACDLabs 12.01	Cn1cc(Nc2ncc(nc2C(N)=O)C2=CCCC(NC(=O)c3ccccc3)C2)cn1
OpenEye OEToolkits 2.0.7	Cn1cc(cn1)Nc2c(nc(cn2)C3=CCCC(C3)NC(=O)c4ccccc4)C(=O)N

Name:

6-[(5R)-5-benzamidocyclohex-1-en-1-yl]-3-[(1-methyl-1H-pyrazol-4-yl)amino]pyrazine-2-carboxamide

ChEMBL:

CHEMBL5206785

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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