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: B4W
Number of entries in BioLiP: 1
Chemical formula: C18 H18 N4 O
InChI: InChI=1S/C18H18N4O/c23-16-8-4-2-6-14(16)18-21-15-7-3-1-5-13(15)17(22-18)20-12-9-10-19-11-12/h1-8,12,19,23H,9-11H2,(H,20,21,22)/t12-/m0/s1
InChIKey: XVURFLCQTYKQLW-LBPRGKRZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352Oc1ccccc1c2nc(N[C@H]3CCNC3)c4ccccc4n2
OpenEye OEToolkits 1.6.1c1ccc2c(c1)c(nc(n2)c3ccccc3O)NC4CCNC4
OpenEye OEToolkits 1.6.1c1ccc2c(c1)c(nc(n2)c3ccccc3O)N[C@H]4CCNC4
CACTVS 3.352Oc1ccccc1c2nc(N[CH]3CCNC3)c4ccccc4n2
ACDLabs 10.04n1c(nc3c(c1NC2CCNC2)cccc3)c4ccccc4O
Name:2-{4-[(3S)-PYRROLIDIN-3-YLAMINO]QUINAZOLIN-2-YL}PHENOL
ChEMBL: CHEMBL1231179
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