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BioLiP

PDB CCD ID: 1C3
Number of entries in BioLiP: 0
Chemical formula: C15 H21 N O5
InChI: InChI=1S/C15H21NO5/c1-19-12-7-10(8-13(20-2)14(12)21-3)9-16-6-4-5-11(16)15(17)18/h7-8,11H,4-6,9H2,1-3H3,(H,17,18)/t11-/m0/s1
InChIKey: LVFDRCYXLYHJCR-NSHDSACASA-N
SMILES:
SoftwareSMILES
CACTVS 3.370COc1cc(CN2CCC[C@H]2C(O)=O)cc(OC)c1OC
ACDLabs 12.01O=C(O)C2N(Cc1cc(OC)c(OC)c(OC)c1)CCC2
OpenEye OEToolkits 1.7.6COc1cc(cc(c1OC)OC)CN2CCC[C@H]2C(=O)O
CACTVS 3.370COc1cc(CN2CCC[CH]2C(O)=O)cc(OC)c1OC
OpenEye OEToolkits 1.7.6COc1cc(cc(c1OC)OC)CN2CCCC2C(=O)O
Name:1-(3,4,5-trimethoxybenzyl)-L-proline
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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