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BioLiP

PDB CCD ID: HUP
Number of entries in BioLiP: 4
Chemical formula: C15 H18 N2 O
InChI: InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10H,7-8,16H2,1-2H3,(H,17,18)/b11-3+/t10-,15+/m0/s1
InChIKey: ZRJBHWIHUMBLCN-YQEJDHNASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC=C1C2CC3=C(C1(CC(=C2)C)N)C=CC(=O)N3
OpenEye OEToolkits 1.7.6C/C=C/1\[C@@H]2CC3=C([C@]1(CC(=C2)C)N)C=CC(=O)N3
ACDLabs 12.01O=C1C=CC2=C(N1)CC3C=C(CC2(N)/C3=C/C)C
CACTVS 3.385CC=C1[CH]2CC3=C(C=CC(=O)N3)[C]1(N)CC(=C2)C
CACTVS 3.385C\C=C1/[C@@H]2CC3=C(C=CC(=O)N3)[C@@]1(N)CC(=C2)C
Name:Huperzine A
ChEMBL: CHEMBL395280
DrugBank: DB04864
ZINC: ZINC000009411213
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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