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BioLiP

PDB CCD ID: 2BX
Number of entries in BioLiP: 1
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:
SoftwareSMILES
CACTVS 3.385CC1(C)CO[CH](CN1)CC(O)=O
CACTVS 3.385CC1(C)CO[C@H](CN1)CC(O)=O
OpenEye OEToolkits 1.7.6CC1(CO[C@H](CN1)CC(=O)O)C
OpenEye OEToolkits 1.7.6CC1(COC(CN1)CC(=O)O)C
ACDLabs 12.01O=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, Peter L 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).

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