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BioLiP

PDB CCD ID: AHN
Number of entries in BioLiP: 6
Chemical formula: C7 H11 N3 O
InChI: InChI=1S/C7H11N3O/c1-6(11)9-3-2-7-4-8-5-10-7/h4-5H,2-3H2,1H3,(H,8,10)(H,9,11)
InChIKey: XJWPISBUKWZALE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341
OpenEye OEToolkits 1.5.0		CC(=O)NCCc1c[nH]cn1
ACDLabs 10.04O=C(NCCc1ncnc1)C
Name:N-[2-(1H-IMIDAZOL-4-YL)ETHYL]ACETAMIDE;
N-ACETYLHISTAMINE
ChEMBL: CHEMBL1230893
DrugBank: DB04622
ZINC: ZINC000000404262
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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