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BioLiP

PDB CCD ID: HPI
Number of entries in BioLiP: 1
Chemical formula: C23 H27 N3 O6
InChI: InChI=1S/C23H27N3O6/c24-21(29)18(14-20(27)28)26-22(30)19(13-16-9-5-2-6-10-16)25-17(23(31)32)12-11-15-7-3-1-4-8-15/h1-10,17-19,25H,11-14H2,(H2,24,29)(H,26,30)(H,27,28)(H,31,32)/t17-,18-,19-/m0/s1
InChIKey: FOJUHLDAXGNCIP-FHWLQOOXSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)CC[C@@H](C(=O)O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(=O)O)C(=O)N
CACTVS 3.341NC(=O)[CH](CC(O)=O)NC(=O)[CH](Cc1ccccc1)N[CH](CCc2ccccc2)C(O)=O
CACTVS 3.341NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1ccccc1)N[C@@H](CCc2ccccc2)C(O)=O
ACDLabs 10.04O=C(O)CC(C(=O)N)NC(=O)C(NC(C(=O)O)CCc1ccccc1)Cc2ccccc2
OpenEye OEToolkits 1.5.0c1ccc(cc1)CCC(C(=O)O)NC(Cc2ccccc2)C(=O)NC(CC(=O)O)C(=O)N
Name:N-(1-CARBOXY-3-PHENYLPROPYL)PHENYLALANYL-ALPHA-ASPARAGINE
DrugBank: DB02307
ZINC: ZINC000012501888
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).

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