Home Research COVID-19 Services Publications People Teaching Job Opening News Forum Lab Only
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 ●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: Y2Q
Number of entries in BioLiP: 1
Chemical formula: C22 H22 Cl2 N4 O3 S
InChI: InChI=1S/C22H22Cl2N4O3S/c23-17-5-13(6-18(24)10-17)3-4-32(30,31)19-7-15-11-28(12-16(15)8-19)22(29)14-1-2-20-21(9-14)26-27-25-20/h1-2,5-6,9-10,15-16,19H,3-4,7-8,11-12H2,(H,25,26,27)
InChIKey: WHPLZWPELMTYQP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Clc1cc(cc(Cl)c1)CCS(=O)(=O)C1CC2CN(CC2C1)C(=O)c1cc2nn[NH]c2cc1
CACTVS 3.385Clc1cc(Cl)cc(CC[S](=O)(=O)C2C[CH]3CN(C[CH]3C2)C(=O)c4ccc5[nH]nnc5c4)c1
OpenEye OEToolkits 2.0.7c1cc2c(cc1C(=O)N3CC4CC(CC4C3)S(=O)(=O)CCc5cc(cc(c5)Cl)Cl)nn[nH]2
OpenEye OEToolkits 2.0.7c1cc2c(cc1C(=O)N3C[C@H]4CC(C[C@H]4C3)S(=O)(=O)CCc5cc(cc(c5)Cl)Cl)nn[nH]2
CACTVS 3.385Clc1cc(Cl)cc(CC[S](=O)(=O)C2C[C@H]3CN(C[C@H]3C2)C(=O)c4ccc5[nH]nnc5c4)c1
Name:(1H-benzotriazol-5-yl)[(3aR,5r,6aS)-5-[2-(3,5-dichlorophenyl)ethanesulfonyl]hexahydrocyclopenta[c]pyrrol-2(1H)-yl]methanone
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).

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