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BioLiP

PDB CCD ID: GZY
Number of entries in BioLiP: 1
Chemical formula: C13 H17 N O2
InChI: InChI=1S/C13H17NO2/c1-10(15)14-8-4-7-13(14)11-5-3-6-12(9-11)16-2/h3,5-6,9,13H,4,7-8H2,1-2H3/t13-/m0/s1
InChIKey: BTTYWNVACUVDJT-ZDUSSCGKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(=O)N1CCCC1c2cccc(c2)OC
CACTVS 3.385COc1cccc(c1)[C@@H]2CCCN2C(C)=O
ACDLabs 12.01C1C(N(C(=O)C)CC1)c2cccc(c2)OC
OpenEye OEToolkits 2.0.6CC(=O)N1CCC[C@H]1c2cccc(c2)OC
CACTVS 3.385COc1cccc(c1)[CH]2CCCN2C(C)=O
Name:1-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]ethan-1-one
ZINC: ZINC000042009790
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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