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: 4YC
Number of entries in BioLiP: 1
Chemical formula: C17 H25 Cl N3 O
InChI: InChI=1S/C17H24ClN3O/c1-12-9-20(7-6-19-12)10-16(22)21-11-17(2,3)14-5-4-13(18)8-15(14)21/h4-5,8,12,19H,6-7,9-11H2,1-3H3/p+1/t12-/m1/s1
InChIKey: NUUUULZSGGTOOQ-GFCCVEGCSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC1CN(CC[NH2+]1)CC(=O)N2CC(c3c2cc(cc3)Cl)(C)C
CACTVS 3.385C[C@@H]1CN(CC[NH2+]1)CC(=O)N2CC(C)(C)c3ccc(Cl)cc23
OpenEye OEToolkits 1.9.2C[C@@H]1CN(CC[NH2+]1)CC(=O)N2CC(c3c2cc(cc3)Cl)(C)C
CACTVS 3.385C[CH]1CN(CC[NH2+]1)CC(=O)N2CC(C)(C)c3ccc(Cl)cc23
ACDLabs 12.01CC1[NH2+]CCN(C1)CC(=O)N2c3c(C(C2)(C)C)ccc(Cl)c3
Name:(2R)-4-[2-(6-chloro-3,3-dimethyl-2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-2-methylpiperazin-1-ium
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