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BioLiP

PDB CCD ID: AVI
Number of entries in BioLiP: 7
Chemical formula: C8 H13 N3 O2
InChI: InChI=1S/C8H13N3O2/c1-11(2)7(8(12)13)3-6-4-9-5-10-6/h4-5,7H,3H2,1-2H3,(H,9,10)(H,12,13)/t7-/m0/s1
InChIKey: IMOBSLOLPCWZKQ-ZETCQYMHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN(C)[CH](Cc1c[nH]cn1)C(O)=O
OpenEye OEToolkits 1.9.2CN(C)[C@@H](Cc1c[nH]cn1)C(=O)O
ACDLabs 12.01O=C(O)C(N(C)C)Cc1ncnc1
OpenEye OEToolkits 1.9.2CN(C)C(Cc1c[nH]cn1)C(=O)O
CACTVS 3.385CN(C)[C@@H](Cc1c[nH]cn1)C(O)=O
Name:N,N-dimethyl-L-histidine
ZINC: ZINC000005887755
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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