BioLiP

PDB

BioLiP

PDB CCD ID:

T7F

Number of entries in BioLiP:

Chemical formula:

C22 H26 N2 O2

InChI:

InChI=1S/C22H26N2O2/c1-3-22-11-7-12-23-13-10-16-15-8-5-6-9-17(15)24(19(16)20(22)23)18(14-22)21(25)26-4-2/h5-6,8-9,14,20H,3-4,7,10-13H2,1-2H3/t20-,22+/m1/s1

InChIKey:

DDNCQMVWWZOMLN-IRLDBZIGSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC[C@@]12CCCN3[C@@H]1c4c(c5ccccc5n4C(=C2)C(=O)OCC)CC3
CACTVS 3.385	CCOC(=O)C1=C[C]2(CC)CCCN3CCc4c5ccccc5n1c4[CH]23
OpenEye OEToolkits 2.0.7	CCC12CCCN3C1c4c(c5ccccc5n4C(=C2)C(=O)OCC)CC3
CACTVS 3.385	CCOC(=O)C1=C[C@]2(CC)CCCN3CCc4c5ccccc5n1c4[C@H]23

Name:

Vinpocetine;
Ethyl apovincaminate

ChEMBL:

CHEMBL71752

DrugBank:

DB12131

ZINC:

ZINC000019796031

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).