BioLiP

PDB

BioLiP

PDB CCD ID:

ECG

Number of entries in BioLiP:

Chemical formula:

C10 H17 N O3

InChI:

InChI=1S/C10H17NO3/c1-11-6-3-4-7(11)9(8(12)5-6)10(13)14-2/h6-9,12H,3-5H2,1-2H3/t6-,7+,8-,9+/m0/s1

InChIKey:

QIQNNBXHAYSQRY-UYXSQOIJSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(OC)C2C1N(C)C(CC1)CC2O
OpenEye OEToolkits 1.5.0	C[N@]1[C@H]2CC[C@@H]1[C@H]([C@H](C2)O)C(=O)OC
CACTVS 3.341	COC(=O)[C@H]1[C@@H](O)C[C@@H]2CC[C@H]1N2C
CACTVS 3.341	COC(=O)[CH]1[CH](O)C[CH]2CC[CH]1N2C
OpenEye OEToolkits 1.5.0	CN1C2CCC1C(C(C2)O)C(=O)OC

Name:

3-HYDROXY-8-METHYL-8-AZA-BICYCLO[3.2.1]OCTANE-2-CARBOXYLIC ACID METHYL ESTER;
ECGONINE METHYL ESTER

ChEMBL:

CHEMBL1232472

DrugBank:

DB04688

ZINC:

ZINC000004654765

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).