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BioLiP

PDB CCD ID: A1AZ2
Number of entries in BioLiP: 0
Chemical formula: C7 H11 N3 O2
InChI: InChI=1S/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m1/s1
InChIKey: JDHILDINMRGULE-ZCFIWIBFSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cn1cncc1C[C@@H](N)C(O)=O
ACDLabs 12.01NC(Cc1cncn1C)C(=O)O
OpenEye OEToolkits 2.0.7Cn1cncc1C[C@H](C(=O)O)N
OpenEye OEToolkits 2.0.7Cn1cncc1CC(C(=O)O)N
CACTVS 3.385Cn1cncc1C[CH](N)C(O)=O
Name:3-methyl-D-histidine
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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