SEQ2FUN

BioLiP

PDB CCD ID: 16Z
Number of entries in BioLiP: 2
Chemical formula: C13 H19 N O3
InChI: InChI=1S/C13H19NO3/c1-8-12(15)13(16)11(14(8)2)9-4-6-10(17-3)7-5-9/h4-8,11-13,15-16H,1-3H3/t8-,11-,12+,13-/m0/s1
InChIKey: GJZNAEFHIYPPEM-KNDHEWATSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370COc1ccc(cc1)[CH]2[CH](O)[CH](O)[CH](C)N2C
OpenEye OEToolkits 1.7.6CC1C(C(C(N1C)c2ccc(cc2)OC)O)O
ACDLabs 12.01OC2C(c1ccc(OC)cc1)N(C)C(C)C2O
OpenEye OEToolkits 1.7.6C[C@H]1[C@H]([C@H]([C@@H](N1C)c2ccc(cc2)OC)O)O
CACTVS 3.370COc1ccc(cc1)[C@H]2[C@H](O)[C@H](O)[C@H](C)N2C
Name:(2S,3S,4R,5S)-2-(4-methoxyphenyl)-1,5-dimethylpyrrolidine-3,4-diol;
4-epi-(+)-Codonopsinine
ZINC: ZINC000095921322
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).