BioLiP

PDB

BioLiP

PDB CCD ID:

4V5

Number of entries in BioLiP:

Chemical formula:

C15 H21 N O7

InChI:

InChI=1S/C15H21NO7/c17-7-10-13(20)14(21)12(15(22)23-10)16-11(19)6-3-8-1-4-9(18)5-2-8/h1-2,4-5,10,12-15,17-18,20-22H,3,6-7H2,(H,16,19)/t10-,12-,13-,14-,15+/m1/s1

InChIKey:

WKSQEORRFJBWEH-GZENYHORSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	c1cc(ccc1CCC(=O)NC2C(C(C(OC2O)CO)O)O)O
ACDLabs 12.01	c2cc(CCC(NC1C(C(C(OC1O)CO)O)O)=O)ccc2O
CACTVS 3.385	OC[C@H]1O[C@H](O)[C@H](NC(=O)CCc2ccc(O)cc2)[C@@H](O)[C@@H]1O
CACTVS 3.385	OC[CH]1O[CH](O)[CH](NC(=O)CCc2ccc(O)cc2)[CH](O)[CH]1O
OpenEye OEToolkits 1.9.2	c1cc(ccc1CCC(=O)N[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2O)CO)O)O)O

Name:

2-deoxy-2-{[3-(4-hydroxyphenyl)propanoyl]amino}-alpha-D-glucopyranose;
N-[3-(4-hydroxyphenyl)propanoyl]-alpha-D-glucosamine;
2-deoxy-2-{[3-(4-hydroxyphenyl)propanoyl]amino}-alpha-D-glucose;
2-deoxy-2-{[3-(4-hydroxyphenyl)propanoyl]amino}-D-glucose;
2-deoxy-2-{[3-(4-hydroxyphenyl)propanoyl]amino}-glucose

ZINC:

ZINC000230586546

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).