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: CVA
Number of entries in BioLiP: 1
Chemical formula: C33 H40 N4 O5
InChI: InChI=1S/C33H40N4O5/c1-42-29-17-16-24(20-28(29)22-12-14-23(15-13-22)32(40)35-21-30(39)34-18-19-38)31-26-10-6-7-11-27(26)33(41)37(36-31)25-8-4-2-3-5-9-25/h6-7,12-17,20,25-27,38H,2-5,8-11,18-19,21H2,1H3,(H,34,39)(H,35,40)/t26-,27+/m0/s1
InChIKey: JLYZYBSDRODYRP-RRPNLBNLSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc(cc1c2ccc(cc2)C(=O)NCC(=O)NCCO)C3=NN(C4CCCCCC4)C(=O)[C@@H]5CC=CC[C@H]35
OpenEye OEToolkits 2.0.5COc1ccc(cc1c2ccc(cc2)C(=O)NCC(=O)NCCO)C3=NN(C(=O)C4C3CC=CC4)C5CCCCCC5
OpenEye OEToolkits 2.0.5COc1ccc(cc1c2ccc(cc2)C(=O)NCC(=O)NCCO)C3=NN(C(=O)[C@H]4[C@@H]3CC=CC4)C5CCCCCC5
CACTVS 3.385COc1ccc(cc1c2ccc(cc2)C(=O)NCC(=O)NCCO)C3=NN(C4CCCCCC4)C(=O)[CH]5CC=CC[CH]35
Name:2-[(4-{5-[(4aR,8aS)-3-cycloheptyl-4-oxo-3,4,4a,5,8,8a-hexahydrophthalazin-1-yl]-2-methoxyphenyl}phenyl)formamido]-N-(2-hydroxyethyl)acetamide
ChEMBL: CHEMBL4204966
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