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BioLiP

PDB CCD ID: HIC
Number of entries in BioLiP: 3
Chemical formula: C7 H11 N3 O2
InChI: InChI=1S/C7H11N3O2/c1-10-3-5(9-4-10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1
InChIKey: BRMWTNUJHUMWMS-LURJTMIESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cn1cc(nc1)CC(C(=O)O)N
CACTVS 3.341Cn1cnc(C[CH](N)C(O)=O)c1
OpenEye OEToolkits 1.5.0Cn1cc(nc1)C[C@@H](C(=O)O)N
CACTVS 3.341Cn1cnc(C[C@H](N)C(O)=O)c1
ACDLabs 10.04O=C(O)C(N)Cc1ncn(c1)C
Name:4-METHYL-HISTIDINE
ChEMBL: CHEMBL1233327
DrugBank: DB04151
ZINC: ZINC000002563973
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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