BioLiP

PDB

BioLiP

PDB CCD ID:

HAH

Number of entries in BioLiP:

Chemical formula:

C13 H17 N O4

InChI:

InChI=1S/C13H17NO4/c15-10-4-2-1-3-8(10)7-14-9-5-6-11(16)13(18)12(9)17/h1-6,9,11-18H,7H2/t9-,11-,12+,13+/m1/s1

InChIKey:

IXUCFEUMPUFAGK-XEZLXBQYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	O[CH]1C=C[CH](NCc2ccccc2O)[CH](O)[CH]1O
OpenEye OEToolkits 1.5.0	c1ccc(c(c1)CN[C@@H]2C=C[C@H]([C@@H]([C@H]2O)O)O)O
CACTVS 3.341	O[C@@H]1C=C[C@@H](NCc2ccccc2O)[C@H](O)[C@H]1O
OpenEye OEToolkits 1.5.0	c1ccc(c(c1)CNC2C=CC(C(C2O)O)O)O
ACDLabs 10.04	OC2C(NCc1ccccc1O)C=CC(O)C2O

Name:

(1S,2S,3R,6R)-6-[(2-hydroxybenzyl)amino]cyclohex-4-ene-1,2,3-triol

ZINC:

ZINC000035924078

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).