BioLiP

PDB

BioLiP

PDB CCD ID:

3U3

Number of entries in BioLiP:

Chemical formula:

C9 H17 N O4

InChI:

InChI=1S/C9H17NO4/c1-4-6(10-5(2)11)3-7(12)9(14)8(4)13/h4,6-9,12-14H,3H2,1-2H3,(H,10,11)/t4-,6+,7-,8-,9+/m1/s1

InChIKey:

KFWZFLHIHNMMRU-ACWCSBLCSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[C@H]1[C@@H](O)[C@@H](O)[C@H](O)C[C@@H]1NC(C)=O
CACTVS 3.385	C[CH]1[CH](O)[CH](O)[CH](O)C[CH]1NC(C)=O
OpenEye OEToolkits 1.9.2	CC1C(CC(C(C1O)O)O)NC(=O)C
OpenEye OEToolkits 1.9.2	C[C@@H]1[C@H](C[C@H]([C@@H]([C@@H]1O)O)O)NC(=O)C
ACDLabs 12.01	O=C(NC1C(C(O)C(O)C(O)C1)C)C

Name:

N-[(1S,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methylcyclohexyl]acetamide

ZINC:

ZINC000263620643

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).