BioLiP

PDB

BioLiP

PDB CCD ID:

HBZ

Number of entries in BioLiP:

Chemical formula:

C14 H18 N2 O8

InChI:

InChI=1S/C14H18N2O8/c17-5-8-9(19)10(20)11(21)13(24-8)16-14(23)15-12(22)6-1-3-7(18)4-2-6/h1-4,8-11,13,17-21H,5H2,(H2,15,16,22,23)/t8-,9-,10+,11-,13-/m1/s1

InChIKey:

YHOJJLBUFKEFNL-BZNQNGANSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc(ccc1C(=O)NC(=O)N[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O
OpenEye OEToolkits 1.5.0	c1cc(ccc1C(=O)NC(=O)NC2C(C(C(C(O2)CO)O)O)O)O
CACTVS 3.341	OC[CH]1O[CH](NC(=O)NC(=O)c2ccc(O)cc2)[CH](O)[CH](O)[CH]1O
ACDLabs 10.04	O=C(NC1OC(C(O)C(O)C1O)CO)NC(=O)c2ccc(O)cc2
CACTVS 3.341	OC[C@H]1O[C@@H](NC(=O)NC(=O)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O

Name:

N-{[(4-hydroxyphenyl)carbonyl]carbamoyl}-beta-D-glucopyranosylamine;
N-{[(4-hydroxyphenyl)carbonyl]carbamoyl}-beta-D-glucosylamine;
N-{[(4-hydroxyphenyl)carbonyl]carbamoyl}-D-glucosylamine;
N-{[(4-hydroxyphenyl)carbonyl]carbamoyl}-glucosylamine

ChEMBL:

CHEMBL552199

ZINC:

ZINC000038965468

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).