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BioLiP

PDB CCD ID: V29
Number of entries in BioLiP: 1
Chemical formula: C12 H15 N O3
InChI: InChI=1S/C12H15NO3/c14-11(15)12(6-7-16-9-12)13-8-10-4-2-1-3-5-10/h1-5,13H,6-9H2,(H,14,15)/t12-/m1/s1
InChIKey: UZLSSCFGNVYENJ-GFCCVEGCSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)[C]1(CCOC1)NCc2ccccc2
OpenEye OEToolkits 2.0.7c1ccc(cc1)CNC2(CCOC2)C(=O)O
CACTVS 3.385OC(=O)[C@]1(CCOC1)NCc2ccccc2
OpenEye OEToolkits 2.0.7c1ccc(cc1)CN[C@@]2(CCOC2)C(=O)O
ACDLabs 12.01O=C(O)C1(NCc2ccccc2)CCOC1
Name:(3R)-3-(benzylamino)oxolane-3-carboxylic acid
ZINC: ZINC000070992864

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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