BioLiP

PDB

BioLiP

PDB CCD ID:

3U2

Number of entries in BioLiP:

Chemical formula:

C14 H19 N O4

InChI:

InChI=1S/C14H19NO4/c1-8-10(7-11(16)13(18)12(8)17)15-14(19)9-5-3-2-4-6-9/h2-6,8,10-13,16-18H,7H2,1H3,(H,15,19)/t8-,10+,11-,12-,13+/m1/s1

InChIKey:

LSIKOCGDCMQNSQ-GIVNFFOOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	C[C@@H]1[C@H](C[C@H]([C@@H]([C@@H]1O)O)O)NC(=O)c2ccccc2
CACTVS 3.385	C[CH]1[CH](O)[CH](O)[CH](O)C[CH]1NC(=O)c2ccccc2
CACTVS 3.385	C[C@H]1[C@@H](O)[C@@H](O)[C@H](O)C[C@@H]1NC(=O)c2ccccc2
OpenEye OEToolkits 1.9.2	CC1C(CC(C(C1O)O)O)NC(=O)c2ccccc2
ACDLabs 12.01	O=C(NC1C(C(O)C(O)C(O)C1)C)c2ccccc2

Name:

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

ZINC:

ZINC000263620718

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).