BioLiP

PDB

BioLiP

PDB CCD ID:

5RK

Number of entries in BioLiP:

Chemical formula:

C25 H30 N2 O5

InChI:

InChI=1S/C25H30N2O5/c1-16-11-19(23-3-2-10-32-23)8-9-20(16)26-12-17-4-6-18(7-5-17)13-27-14-22(29)25(31)24(30)21(27)15-28/h2-11,21-22,24-26,28-31H,12-15H2,1H3/t21-,22+,24-,25-/m1/s1

InChIKey:

KMBXDPSROWUABB-PEISPCAHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cc(ccc1NCc2ccc(cc2)CN3C[C@@H]([C@H]([C@@H]([C@H]3CO)O)O)O)c4ccco4
ACDLabs 12.01	OCC1C(O)C(O)C(O)CN1Cc1ccc(cc1)CNc1ccc(cc1C)c1ccco1
OpenEye OEToolkits 2.0.7	Cc1cc(ccc1NCc2ccc(cc2)CN3CC(C(C(C3CO)O)O)O)c4ccco4
CACTVS 3.385	Cc1cc(ccc1NCc2ccc(CN3C[CH](O)[CH](O)[CH](O)[CH]3CO)cc2)c4occc4
CACTVS 3.385	Cc1cc(ccc1NCc2ccc(CN3C[C@H](O)[C@@H](O)[C@H](O)[C@H]3CO)cc2)c4occc4

Name:

(2R,3R,4R,5S)-1-[(4-{[4-(furan-2-yl)-2-methylanilino]methyl}phenyl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol

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).