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BioLiP

PDB CCD ID: HUB
Number of entries in BioLiP: 1
Chemical formula: C16 H20 N2 O
InChI: InChI=1S/C16H20N2O/c1-10-7-11-8-14-13(4-5-15(19)18-14)16(9-10)12(11)3-2-6-17-16/h4-5,7,11-12,17H,2-3,6,8-9H2,1H3,(H,18,19)/t11-,12+,16+/m0/s1
InChIKey: YYWGABLTRMRUIT-HWWQOWPSSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1=CC2CC3=C(C=CC(=O)N3)C4(C1)C2CCCN4
CACTVS 3.341CC1=C[CH]2CC3=C(C=CC(=O)N3)[C]4(C1)NCCC[CH]24
CACTVS 3.341CC1=C[C@H]2CC3=C(C=CC(=O)N3)[C@]4(C1)NCCC[C@H]24
OpenEye OEToolkits 1.5.0CC1=C[C@H]2CC3=C(C=CC(=O)N3)[C@@]4(C1)[C@@H]2CCCN4
ACDLabs 10.04O=C1C=CC2=C(N1)CC3C=C(CC24NCCCC34)C
Name:HUPERZINE B
ChEMBL: CHEMBL245079
DrugBank: DB03348
ZINC: ZINC000003872828
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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