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:

QSD

Number of entries in BioLiP:

Chemical formula:

C26 H24 N6 O

InChI:

InChI=1S/C26H24N6O/c1-32-18-23(17-30-32)22-11-12-24(29-16-22)31-26(33)25(21-5-3-2-4-6-21)28-14-13-19-7-9-20(15-27)10-8-19/h2-12,16-18,25,28H,13-14H2,1H3,(H,29,31,33)/t25-/m1/s1

InChIKey:

ZJGMOHOOSGHFMJ-RUZDIDTESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cn1cc(cn1)c2ccc(nc2)NC(=O)C(c3ccccc3)NCCc4ccc(cc4)C#N
OpenEye OEToolkits 2.0.7	Cn1cc(cn1)c2ccc(nc2)NC(=O)[C@@H](c3ccccc3)NCCc4ccc(cc4)C#N
CACTVS 3.385	Cn1cc(cn1)c2ccc(NC(=O)[C@H](NCCc3ccc(cc3)C#N)c4ccccc4)nc2
CACTVS 3.385	Cn1cc(cn1)c2ccc(NC(=O)[CH](NCCc3ccc(cc3)C#N)c4ccccc4)nc2
ACDLabs 12.01	Cn1ncc(c1)c2cnc(cc2)NC(=O)C(c3ccccc3)NCCc4ccc(C#N)cc4

Name:

(2R)-2-{[2-(4-cyanophenyl)ethyl]amino}-N-[5-(1-methyl-1H-pyrazol-4-yl)pyridin-2-yl]-2-phenylacetamide

ChEMBL:

CHEMBL4636118

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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