BioLiP

PDB

BioLiP

PDB CCD ID:

GB1

Number of entries in BioLiP:

Chemical formula:

C13 H20 N2 O3

InChI:

InChI=1S/C13H20N2O3/c16-8-11(9-4-2-1-3-5-9)14-6-10-13(18)12(17)7-15-10/h1-5,10-18H,6-8H2/t10-,11+,12+,13-/m1/s1

InChIKey:

OGMKEJTXCCFISS-MROQNXINSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	OC1C(NCC1O)CNC(c2ccccc2)CO
OpenEye OEToolkits 1.5.0	c1ccc(cc1)C(CO)NCC2C(C(CN2)O)O
OpenEye OEToolkits 1.5.0	c1ccc(cc1)[C@H](CO)NC[C@@H]2[C@H]([C@H](CN2)O)O
CACTVS 3.341	OC[CH](NC[CH]1NC[CH](O)[CH]1O)c2ccccc2
CACTVS 3.341	OC[C@H](NC[C@H]1NC[C@H](O)[C@@H]1O)c2ccccc2

Name:

(2R,3R,4S)-2-({[(1R)-2-HYDROXY-1-PHENYLETHYL]AMINO}METHYL)PYRROLIDINE-3,4-DIOL

ChEMBL:

CHEMBL425723

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).