BioLiP

PDB

BioLiP

PDB CCD ID:

7BT

Number of entries in BioLiP:

Chemical formula:

C20 H29 N O9

InChI:

InChI=1S/C20H29NO9/c1-27-13-8-11(9-14(28-2)20(13)29-3)4-5-16(23)21-7-6-12-17(24)19(26)18(25)15(10-22)30-12/h4-5,8-9,12,15,17-19,22,24-26H,6-7,10H2,1-3H3,(H,21,23)/b5-4-/t12-,15-,17+,18+,19-/m1/s1

InChIKey:

PZZVIPJMQGXDNG-MLJSDRKUSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1cc(\C=C/C(=O)NCC[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc(OC)c1OC
CACTVS 3.385	COc1cc(C=CC(=O)NCC[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)cc(OC)c1OC
OpenEye OEToolkits 2.0.6	COc1cc(cc(c1OC)OC)/C=C\C(=O)NCC[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O
OpenEye OEToolkits 2.0.6	COc1cc(cc(c1OC)OC)C=CC(=O)NCCC2C(C(C(C(O2)CO)O)O)O

Name:

(~{Z})-~{N}-[2-[(2~{R},3~{R},4~{R},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide;
Laura237

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).