BioLiP

PDB

BioLiP

PDB CCD ID:

ZXB

Number of entries in BioLiP:

Chemical formula:

C12 H17 N O3

InChI:

InChI=1S/C12H17NO3/c14-10-7-13-9(11(15)12(10)16)6-8-4-2-1-3-5-8/h1-5,9-16H,6-7H2/t9-,10+,11+,12-/m0/s1

InChIKey:

NDQBRGWFAQLRFZ-QCNOEVLYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	O[CH]1CN[CH](Cc2ccccc2)[CH](O)[CH]1O
CACTVS 3.341	O[C@@H]1CN[C@@H](Cc2ccccc2)[C@@H](O)[C@H]1O
OpenEye OEToolkits 1.5.0	c1ccc(cc1)CC2C(C(C(CN2)O)O)O
ACDLabs 10.04	OC1C(NCC(O)C1O)Cc2ccccc2
OpenEye OEToolkits 1.5.0	c1ccc(cc1)C[C@H]2[C@H]([C@H]([C@@H](CN2)O)O)O

Name:

(2S,3R,4S,5R)-2-benzylpiperidine-3,4,5-triol

ZINC:

ZINC000058638590

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).