BioLiP

PDB

BioLiP

PDB CCD ID:

2BX

Number of entries in BioLiP:

Chemical formula:

C8 H15 N O3

InChI:

InChI=1S/C8H15NO3/c1-8(2)5-12-6(4-9-8)3-7(10)11/h6,9H,3-5H2,1-2H3,(H,10,11)/t6-/m0/s1

InChIKey:

SEYCKMQSPUVYEF-LURJTMIESA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC1(C)CO[CH](CN1)CC(O)=O
CACTVS 3.385	CC1(C)CO[C@H](CN1)CC(O)=O
OpenEye OEToolkits 1.7.6	CC1(CO[C@H](CN1)CC(=O)O)C
OpenEye OEToolkits 1.7.6	CC1(COC(CN1)CC(=O)O)C
ACDLabs 12.01	O=C(O)CC1OCC(NC1)(C)C

Name:

[(2S)-5,5-dimethylmorpholin-2-yl]acetic acid;
SCH50911

ChEMBL:

CHEMBL1895916

ZINC:

ZINC000000006164

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).