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

●I-TASSER ●D-I-TASSER ●I-TASSER-MTD ●C-I-TASSER ●CR-I-TASSER ●QUARK ●C-QUARK ●D-QUARK ●DRfold ●DRfold2 ●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 ●TCRfinder

●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 ●DeepMSA2 ●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 Library

PDB CCD ID: 63P
Number of entries in BioLiP: 2
Chemical formula: C37 H39 Cl N6 O5
InChI: InChI=1S/C37H39ClN6O5/c1-39-34(46)30-19-23-5-9-26(10-6-23)41-35(47)31(43-36(48)32-15-18-40-44(32)2)21-24-20-28(13-14-29(24)38)49-27-11-7-25(8-12-27)37(16-3-4-17-37)22-33(45)42-30/h5-15,18,20,30-31H,3-4,16-17,19,21-22H2,1-2H3,(H,39,46)(H,41,47)(H,42,45)(H,43,48)/t30-,31+/m1/s1
InChIKey: YLXUJTMICDNYSR-JSOSNVBQSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4CNC(=O)[C@H]1Cc2ccc(cc2)NC(=O)[C@H](Cc3cc(ccc3Cl)Oc4ccc(cc4)C5(CCCC5)CC(=O)N1)NC(=O)c6ccnn6C
CACTVS 3.385CNC(=O)[C@H]1Cc2ccc(NC(=O)[C@H](Cc3cc(Oc4ccc(cc4)C5(CCCC5)CC(=O)N1)ccc3Cl)NC(=O)c6ccnn6C)cc2
ACDLabs 12.01c6cc(C(=O)NC2Cc1c(ccc(c1)Oc5ccc(C4(CC(NC(Cc3ccc(NC2=O)cc3)C(NC)=O)=O)CCCC4)cc5)Cl)n(C)n6
OpenEye OEToolkits 2.0.4CNC(=O)C1Cc2ccc(cc2)NC(=O)C(Cc3cc(ccc3Cl)Oc4ccc(cc4)C5(CCCC5)CC(=O)N1)NC(=O)c6ccnn6C
CACTVS 3.385CNC(=O)[CH]1Cc2ccc(NC(=O)[CH](Cc3cc(Oc4ccc(cc4)C5(CCCC5)CC(=O)N1)ccc3Cl)NC(=O)c6ccnn6C)cc2
Name:
ZINC: ZINC000584905336
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).

zhanglabzhanggroup.org | +65-6601-1241 | Computing 1, 13 Computing Drive, Singapore 117417