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: 9SS
Number of entries in BioLiP: 1
Chemical formula: C18 H19 N7 O
InChI: InChI=1S/C18H19N7O/c19-6-13-2-1-5-25(11-13)16(26)14-7-22-17(23-8-14)24-18(3-4-18)15-9-20-12-21-10-15/h7-10,12-13H,1-5,11H2,(H,22,23,24)/t13-/m0/s1
InChIKey: CDTXEVWHMGPGKZ-ZDUSSCGKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O=C(N1CCC[CH](C1)C#N)c2cnc(NC3(CC3)c4cncnc4)nc2
OpenEye OEToolkits 2.0.7c1c(cnc(n1)NC2(CC2)c3cncnc3)C(=O)N4CCC[C@H](C4)C#N
CACTVS 3.385O=C(N1CCC[C@H](C1)C#N)c2cnc(NC3(CC3)c4cncnc4)nc2
ACDLabs 12.01O=C(c1cnc(NC2(CC2)c2cncnc2)nc1)N1CCCC(C#N)C1
OpenEye OEToolkits 2.0.7c1c(cnc(n1)NC2(CC2)c3cncnc3)C(=O)N4CCCC(C4)C#N
Name:(3R)-1-(2-{[1-(pyrimidin-5-yl)cyclopropyl]amino}pyrimidine-5-carbonyl)piperidine-3-carbonitrile
ChEMBL: CHEMBL5094835
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