BioLiP

PDB

BioLiP

PDB CCD ID:

8X9

Number of entries in BioLiP:

Chemical formula:

C12 H19 N O2

InChI:

InChI=1S/C12H19NO2/c1-2-8-3-9-5-12(7-13,6-11(14)15)10(9)4-8/h4,9-10H,2-3,5-7,13H2,1H3,(H,14,15)/t9-,10-,12-/m1/s1

InChIKey:

FTBQORVNHOIASH-CKYFFXLPSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCC1=C[C@@H]2[C@H](C1)C[C@]2(CN)CC(O)=O
OpenEye OEToolkits 2.0.7	CCC1=C[C@@H]2[C@H](C1)C[C@@]2(CC(=O)O)CN
CACTVS 3.385	CCC1=C[CH]2[CH](C1)C[C]2(CN)CC(O)=O
OpenEye OEToolkits 2.0.7	CCC1=CC2C(C1)CC2(CC(=O)O)CN

Name:

2-[(1R,5S,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid;
Mirogabalin

ChEMBL:

CHEMBL3545125

DrugBank:

DB11825

ZINC:

ZINC000113907790

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).