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: 13M
Number of entries in BioLiP: 1
Chemical formula: C30 H27 N O4
InChI: InChI=1S/C30H27NO4/c1-3-19(30(33)34)15-18-7-14-26(35-2)23(16-18)17-31-29(32)25-13-11-22-9-8-20-5-4-6-21-10-12-24(25)28(22)27(20)21/h4-14,16,19H,3,15,17H2,1-2H3,(H,31,32)(H,33,34)/t19-/m0/s1
InChIKey: WXYOTFKPGLXJBW-IBGZPJMESA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CC[C@@H](Cc1ccc(OC)c(CNC(=O)c2ccc3ccc4cccc5ccc2c3c45)c1)C(O)=O
OpenEye OEToolkits 1.7.2CCC(Cc1ccc(c(c1)CNC(=O)c2ccc3ccc4cccc5c4c3c2cc5)OC)C(=O)O
CACTVS 3.370CC[CH](Cc1ccc(OC)c(CNC(=O)c2ccc3ccc4cccc5ccc2c3c45)c1)C(O)=O
OpenEye OEToolkits 1.7.2CC[C@@H](Cc1ccc(c(c1)CNC(=O)c2ccc3ccc4cccc5c4c3c2cc5)OC)C(=O)O
ACDLabs 12.01O=C(O)C(CC)Cc1ccc(OC)c(c1)CNC(=O)c5c2c4c3c(cc2)cccc3ccc4cc5
Name:(2S)-2-(4-methoxy-3-{[(pyren-1-ylcarbonyl)amino]methyl}benzyl)butanoic acid
ChEMBL: CHEMBL1956149
ZINC: ZINC000073313429
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