BioLiP

PDB

BioLiP

PDB CCD ID:

HUB

Number of entries in BioLiP:

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:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC1=CC2CC3=C(C=CC(=O)N3)C4(C1)C2CCCN4
CACTVS 3.341	CC1=C[CH]2CC3=C(C=CC(=O)N3)[C]4(C1)NCCC[CH]24
CACTVS 3.341	CC1=C[C@H]2CC3=C(C=CC(=O)N3)[C@]4(C1)NCCC[C@H]24
OpenEye OEToolkits 1.5.0	CC1=C[C@H]2CC3=C(C=CC(=O)N3)[C@@]4(C1)[C@@H]2CCCN4
ACDLabs 10.04	O=C1C=CC2=C(N1)CC3C=C(CC24NCCCC34)C

Name:

HUPERZINE B

ChEMBL:

CHEMBL245079

DrugBank:

DB03348

ZINC:

ZINC000003872828

Reference:

Chengxin Zhang, Xi Zhang, Lydia 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).