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BioLiP

PDB CCD ID: AOZ
Number of entries in BioLiP: 2
Chemical formula: C9 H13 N3 O4
InChI: InChI=1S/C9H13N3O4/c1-5(8(13)14)12-7(9(15)16)2-6-3-10-4-11-6/h3-5,7,12H,2H2,1H3,(H,10,11)(H,13,14)(H,15,16)/t5-,7+/m1/s1
InChIKey: KEMGAOPOGGLPBQ-VDTYLAMSSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C(=O)O)NC(Cc1c[nH]cn1)C(=O)O
CACTVS 3.385C[CH](N[CH](Cc1c[nH]cn1)C(O)=O)C(O)=O
CACTVS 3.385C[C@@H](N[C@@H](Cc1c[nH]cn1)C(O)=O)C(O)=O
Name:Histopine
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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