Home Research COVID-19 Services Publications People Teaching Job Opening News Forum --> -->
Online Services

●I-TASSER ●I-TASSER-MTD ●C-I-TASSER ●CR-I-TASSER ●QUARK ●C-QUARK ●LOMETS ●MUSTER ●CEthreader ●SEGMER ●DeepFold ●DeepFoldRNA ●FoldDesign ●COFACTOR ●COACH ●MetaGO ●TripletGO ●IonCom ●FG-MD ●ModRefiner ●REMO ●DEMO ●DEMO-EM ●DMFold ●SPRING ●COTH ●Threpp ●PEPPI ●BSpred ●ANGLOR ●EDock ●BSP-SLIM ●SAXSTER ●FUpred ●ThreaDom ●ThreaDomEx ●EvoDesign ●BindProf ●BindProfX ●SSIPe ●GPCR-I-TASSER ●MAGELLAN ●ResQ ●STRUM ●DAMpred

●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 CCD ID: 0K1
Number of entries in BioLiP: 1
Chemical formula: C25 H28 N6 O2
InChI: InChI=1S/C25H28N6O2/c1-31-13-19(11-28-31)15-3-2-4-16(7-15)20-12-27-23(26)22(29-20)24(32)30-21-17-5-14-6-18(21)10-25(33,8-14)9-17/h2-4,7,11-14,17-18,21,33H,5-6,8-10H2,1H3,(H2,26,27)(H,30,32)/t14-,17-,18+,21+,25-
InChIKey: KADWYJUBGMHRCN-QWOVOEGBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cn1cc(cn1)c2cccc(c2)c3cnc(c(n3)C(=O)NC4[C@@H]5CC6C[C@H]4CC(C5)(C6)O)N
CACTVS 3.370Cn1cc(cn1)c2cccc(c2)c3cnc(N)c(n3)C(=O)NC4[C@@H]5CC6C[C@H]4CC(O)(C6)C5
CACTVS 3.370Cn1cc(cn1)c2cccc(c2)c3cnc(N)c(n3)C(=O)NC4[CH]5CC6C[CH]4CC(O)(C6)C5
ACDLabs 12.01O=C(NC3C2CC1CC3CC(O)(C1)C2)c6nc(c5cc(c4cn(nc4)C)ccc5)cnc6N
OpenEye OEToolkits 1.7.6Cn1cc(cn1)c2cccc(c2)c3cnc(c(n3)C(=O)NC4C5CC6CC4CC(C6)(C5)O)N
Name:3-amino-6-[3-(1-methyl-1H-pyrazol-4-yl)phenyl]-N-[(1R,2r,3S,5s,7s)-5-hydroxyadamantan-2-yl]pyrazine-2-carboxamide
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).

    • yangzhanglabumich.edu | (734) 647-1549 | 100 Washtenaw Avenue, Ann Arbor, MI 48109-2218