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:

IJQ

Number of entries in BioLiP:

Chemical formula:

C24 H24 N8 O2

InChI:

InChI=1S/C24H24N8O2/c1-30-21(18(16-27-30)24(34)31-14-7-15-31)23(33)26-13-11-20-28-22(17-8-3-2-4-9-17)29-32(20)19-10-5-6-12-25-19/h2-6,8-10,12,16H,7,11,13-15H2,1H3,(H,26,33)

InChIKey:

JWHPFPPHIBLION-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cn1c(c(cn1)C(=O)N2CCC2)C(=O)NCCc3nc(nn3c4ccccn4)c5ccccc5
CACTVS 3.385	Cn1ncc(C(=O)N2CCC2)c1C(=O)NCCc3nc(nn3c4ccccn4)c5ccccc5
ACDLabs 12.01	O=C(N1CCC1)c1cnn(C)c1C(=O)NCCc1nc(nn1c1ncccc1)c1ccccc1

Name:

4-(azetidine-1-carbonyl)-1-methyl-N-{2-[3-phenyl-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1H-pyrazole-5-carboxamide

ChEMBL:

CHEMBL3649576

ZINC:

ZINC000144116608

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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