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: K0K
Number of entries in BioLiP: 1
Chemical formula: C35 H42 Cl N5 O7
InChI: InChI=1S/C35H42ClN5O7/c1-3-24-10-9-22-14-18-38(30(22)33(47)39(24)20-29(43)44)32(46)28-12-11-25-13-16-35(34(48)41(25)28)15-6-17-40(35)31(45)27(37-21(2)42)19-23-7-4-5-8-26(23)36/h4-5,7-10,13,16,22,24-25,27-28,30H,3,6,11-12,14-15,17-20H2,1-2H3,(H,37,42)(H,43,44)/t22-,24+,25-,27-,28-,30-,35+/m0/s1
InChIKey: VKBPCLAGXRQASF-TUFUIHJKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC[C@@H]1C=C[C@H]2CCN([C@@H]2C(=O)N1CC(=O)O)C(=O)[C@@H]3CC[C@@H]4N3C(=O)[C@@]5(CCCN5C(=O)[C@H](Cc6ccccc6Cl)NC(=O)C)C=C4
CACTVS 3.385CC[C@@H]1C=C[C@H]2CCN([C@@H]2C(=O)N1CC(O)=O)C(=O)[C@@H]3CC[C@H]4C=C[C@]5(CCCN5C(=O)[C@H](Cc6ccccc6Cl)NC(C)=O)C(=O)N34
OpenEye OEToolkits 2.0.7CCC1C=CC2CCN(C2C(=O)N1CC(=O)O)C(=O)C3CCC4N3C(=O)C5(CCCN5C(=O)C(Cc6ccccc6Cl)NC(=O)C)C=C4
CACTVS 3.385CC[CH]1C=C[CH]2CCN([CH]2C(=O)N1CC(O)=O)C(=O)[CH]3CC[CH]4C=C[C]5(CCCN5C(=O)[CH](Cc6ccccc6Cl)NC(C)=O)C(=O)N34
Name:2-[(3~{a}~{R},6~{R},8~{a}~{S})-1-[(3~{S},6~{R},8~{a}~{S})-1'-[(2~{S})-2-acetamido-3-(2-chlorophenyl)propanoyl]-5-oxidanylidene-spiro[1,2,3,8~{a}-tetrahydroindolizine-6,2'-pyrrolidine]-3-yl]carbonyl-6-ethyl-8-oxidanylidene-3,3~{a},6,8~{a}-tetrahydro-2~{H}-pyrrolo[2,3-c]azepin-7-yl]ethanoic acid
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