BioLiP

PDB

BioLiP

PDB CCD ID:

1Y3

Number of entries in BioLiP:

Chemical formula:

C10 H18 N2 O3

InChI:

InChI=1S/C10H18N2O3/c1-2-15-8-3-7-4-11-9(10(13)14)6-12(7)5-8/h7-9,11H,2-6H2,1H3,(H,13,14)/t7-,8-,9+/m1/s1

InChIKey:

RUIXSDBBRZPFFB-HLTSFMKQSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCO[CH]1C[CH]2CN[CH](CN2C1)C(O)=O
ACDLabs 12.01	O=C(O)C1NCC2N(C1)CC(OCC)C2
CACTVS 3.385	CCO[C@@H]1C[C@@H]2CN[C@@H](CN2C1)C(O)=O
OpenEye OEToolkits 1.7.6	CCOC1CC2CNC(CN2C1)C(=O)O
OpenEye OEToolkits 1.7.6	CCO[C@@H]1C[C@@H]2CN[C@@H](CN2C1)C(=O)O

Name:

(3S,7R,8aR)-7-ethoxyoctahydropyrrolo[1,2-a]pyrazine-3-carboxylic acid

ZINC:

ZINC000098208055

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).