SEQ2FUN

BioLiP

PDB CCD ID: HN7
Number of entries in BioLiP: 1
Chemical formula: C20 H29 N O4
InChI: InChI=1S/C20H29NO4/c1-20(2,3)13-6-4-12(5-7-13)16(23)10-14-8-9-15(22)18-19(25)17(24)11-21(14)18/h4-7,14-15,17-19,22,24-25H,8-11H2,1-3H3/t14-,15+,17+,18+,19+/m0/s1
InChIKey: PKZGDTMZYSPKOW-ZPKKHLQPSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(c1ccc(cc1)C(C)(C)C)CC2N3C(C(O)CC2)C(O)C(O)C3
OpenEye OEToolkits 1.5.0CC(C)(C)c1ccc(cc1)C(=O)C[C@@H]2CC[C@H]([C@H]3[N@]2C[C@H]([C@H]3O)O)O
OpenEye OEToolkits 1.5.0CC(C)(C)c1ccc(cc1)C(=O)CC2CCC(C3N2CC(C3O)O)O
CACTVS 3.341CC(C)(C)c1ccc(cc1)C(=O)C[CH]2CC[CH](O)[CH]3[CH](O)[CH](O)CN23
CACTVS 3.341CC(C)(C)c1ccc(cc1)C(=O)C[C@@H]2CC[C@@H](O)[C@@H]3[C@H](O)[C@H](O)CN23
Name:1-(4-tert-butylphenyl)-2-[(1S,2R,5S,8R,8aR)-1,2,8-trihydroxyoctahydroindolizin-5-yl]ethanone;
(1S,2R,5S,8R,8aR)-5-[2'-oxo-2'-(4-tert-butylphenyl)ethyl]-1,2,8-trihydroxy-indolizidine
ZINC: ZINC000038317951
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).