BioLiP

PDB

BioLiP

PDB CCD ID:

GB3

Number of entries in BioLiP:

Chemical formula:

C14 H22 N2 O3

InChI:

InChI=1S/C14H22N2O3/c1-9-13(18)14(19)11(16-9)7-15-12(8-17)10-5-3-2-4-6-10/h2-6,9,11-19H,7-8H2,1H3/t9-,11-,12+,13+,14-/m1/s1

InChIKey:

KHLOMLBNZUMIHX-QKGWFMCXSA-N

SMILES:

Software	SMILES
CACTVS 3.341	C[CH]1N[CH](CN[CH](CO)c2ccccc2)[CH](O)[CH]1O
CACTVS 3.341	C[C@H]1N[C@H](CN[C@@H](CO)c2ccccc2)[C@@H](O)[C@H]1O
ACDLabs 10.04	OC2C(NC(CNC(c1ccccc1)CO)C2O)C
OpenEye OEToolkits 1.5.0	CC1C(C(C(N1)CNC(CO)c2ccccc2)O)O
OpenEye OEToolkits 1.5.0	C[C@@H]1[C@@H]([C@@H]([C@H](N1)CN[C@@H](CO)c2ccccc2)O)O

Name:

(2R,3R,4S,5R)-2-({[(1R)-2-HYDROXY-1-PHENYLETHYL]AMINO}METHYL)-5-METHYLPYRROLIDINE-3,4-DIOL

ZINC:

ZINC000022940640

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).