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BioLiP

PDB CCD ID: CZ9
Number of entries in BioLiP: 1
Chemical formula: C17 H23 B N4 O7
InChI: InChI=1S/C17H23BN4O7/c1-2-21-7-8-22(16(26)15(21)25)17(27)20-13(14(24)19-10-18(28)29)9-11-3-5-12(23)6-4-11/h3-6,13,23,28-29H,2,7-10H2,1H3,(H,19,24)(H,20,27)/t13-/m1/s1
InChIKey: INXKLMQPFNYGIK-CYBMUJFWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CCN1CCN(C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)NCB(O)O)C(=O)C1=O
ACDLabs 12.01O=C(NCB(O)O)C(NC(=O)N1C(=O)C(=O)N(CC)CC1)Cc2ccc(O)cc2
OpenEye OEToolkits 1.7.0B(CNC(=O)C(Cc1ccc(cc1)O)NC(=O)N2CCN(C(=O)C2=O)CC)(O)O
OpenEye OEToolkits 1.7.0B(CNC(=O)[C@@H](Cc1ccc(cc1)O)NC(=O)N2CCN(C(=O)C2=O)CC)(O)O
CACTVS 3.370CCN1CCN(C(=O)N[CH](Cc2ccc(O)cc2)C(=O)NCB(O)O)C(=O)C1=O
Name:N-[(dihydroxyboranyl)methyl]-Nalpha-[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]-D-tyrosinamide
ZINC: ZINC000198032157
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).

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