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BioLiP

PDB CCD ID: HTA
Number of entries in BioLiP: 1
Chemical formula: C19 H29 N3 O5
InChI: InChI=1S/C19H29N3O5/c1-12(2)9-14(11-17(23)22-26)18(24)21-16(19(25)20-3)10-13-5-7-15(27-4)8-6-13/h5-8,12,14,16,26H,9-11H2,1-4H3,(H,20,25)(H,21,24)(H,22,23)/t14-,16+/m1/s1
InChIKey: QYZPDCGWIJYZMN-ZBFHGGJFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccc(cc1)OC)C(=O)NC
ACDLabs 10.04O=C(NO)CC(C(=O)NC(C(=O)NC)Cc1ccc(OC)cc1)CC(C)C
OpenEye OEToolkits 1.5.0CC(C)CC(CC(=O)NO)C(=O)NC(Cc1ccc(cc1)OC)C(=O)NC
CACTVS 3.341CNC(=O)[CH](Cc1ccc(OC)cc1)NC(=O)[CH](CC(C)C)CC(=O)NO
CACTVS 3.341CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)CC(=O)NO
Name:N-[3-(N'-HYDROXYCARBOXAMIDO)-2-(2-METHYLPROPYL)-PROPANOYL]-O-TYROSINE-N-METHYLAMIDE
ChEMBL: CHEMBL45483
DrugBank: DB07926
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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