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BioLiP

PDB CCD ID: 3WU
Number of entries in BioLiP: 0
Chemical formula: C9 H17 N O3
InChI: InChI=1S/C9H17NO3/c1-6(9(11)12)8(13-2)7-4-3-5-10-7/h6-8,10H,3-5H2,1-2H3,(H,11,12)/t6-,7+,8-/m1/s1
InChIKey: ZGUZUQVQUIZGGC-GJMOJQLCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(C(C1CCCN1)OC)C(=O)O
CACTVS 3.385CO[CH]([CH](C)C(O)=O)[CH]1CCCN1
CACTVS 3.385CO[C@H]([C@@H](C)C(O)=O)[C@@H]1CCCN1
ACDLabs 12.01O=C(O)C(C(OC)C1NCCC1)C
OpenEye OEToolkits 1.9.2C[C@H]([C@H]([C@@H]1CCCN1)OC)C(=O)O
Name:(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoic acid
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)(download the PDF file).
  • 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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