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: 4C0
Number of entries in BioLiP: 1
Chemical formula: C19 H19 N3 O3
InChI: InChI=1S/C19H19N3O3/c23-18(11-10-13-6-2-1-3-7-13)22-16(19(24)25)12-17-20-14-8-4-5-9-15(14)21-17/h1-9,16H,10-12H2,(H,20,21)(H,22,23)(H,24,25)/t16-/m1/s1
InChIKey: AZXJPZVGZBWZMA-MRXNPFEDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1ccc(cc1)CCC(=O)N[C@H](Cc2[nH]c3ccccc3n2)C(=O)O
CACTVS 3.352OC(=O)[CH](Cc1[nH]c2ccccc2n1)NC(=O)CCc3ccccc3
OpenEye OEToolkits 1.7.0c1ccc(cc1)CCC(=O)NC(Cc2[nH]c3ccccc3n2)C(=O)O
CACTVS 3.352OC(=O)[C@@H](Cc1[nH]c2ccccc2n1)NC(=O)CCc3ccccc3
ACDLabs 11.02O=C(O)C(NC(=O)CCc1ccccc1)Cc3nc2ccccc2n3
Name:3-(1H-benzimidazol-2-yl)-N-(3-phenylpropanoyl)-D-alanine;
(R)-3-(1H-Benzoimidazol-2-yl)-2-(3-phenyl-propionylamino)-propionic acid
ChEMBL: CHEMBL595949
ZINC: ZINC000045350154
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