SEQ2FUN

BioLiP

PDB CCD ID: OSO
Number of entries in BioLiP: 2
Chemical formula: C23 H29 N2 O4
InChI: InChI=1S/C23H28N2O4/c1-4-16-13-25-11-9-18-17-7-5-6-8-20(17)24-21(18)23(22(27)28-3,14-29-15(2)26)19(16)10-12-25/h4-8,19,24H,9-14H2,1-3H3/p+1/b16-4-/t19-,23-/m0/s1
InChIKey: ZNCUMLJVNWXVLT-ISNKGDJGSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CC=C1C[N@@H+]2CCc3c4ccccc4[nH]c3[C@@]([C@H]1CC2)(COC(=O)C)C(=O)OC
CACTVS 3.385COC(=O)[C@@]1(COC(C)=O)[C@H]2CC[N@@H+](CCc3c1[nH]c4ccccc34)C\C2=C\C
CACTVS 3.385COC(=O)[C]1(COC(C)=O)[CH]2CC[NH+](CCc3c1[nH]c4ccccc34)CC2=CC
OpenEye OEToolkits 3.1.0.0CC=C1C[NH+]2CCc3c4ccccc4[nH]c3C(C1CC2)(COC(=O)C)C(=O)OC
Name:stemmadenine acetate;
methyl (1~{S},2~{S},14~{S})-2-(acetyloxymethyl)-16-ethylidene-4-aza-14-azoniatetracyclo[12.2.2.0^{3,11}.0^{5,10}]octadeca-3(11),5,7,9-tetraene-2-carboxylate
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).