BioLiP

PDB

BioLiP

PDB CCD ID:

GB6

Number of entries in BioLiP:

Chemical formula:

C13 H18 N2 O4

InChI:

InChI=1S/C13H18N2O4/c16-7-10(8-4-2-1-3-5-8)14-6-9-11(17)12(18)13(19)15-9/h1-5,9-12,14,16-18H,6-7H2,(H,15,19)/t9-,10+,11-,12-/m1/s1

InChIKey:

KRKSNZJFCXFNFF-WRWGMCAJSA-N

SMILES:

Software	SMILES
CACTVS 3.341	OC[CH](NC[CH]1NC(=O)[CH](O)[CH]1O)c2ccccc2
ACDLabs 10.04	O=C2NC(CNC(c1ccccc1)CO)C(O)C2O
CACTVS 3.341	OC[C@H](NC[C@H]1NC(=O)[C@H](O)[C@@H]1O)c2ccccc2
OpenEye OEToolkits 1.5.0	c1ccc(cc1)C(CO)NCC2C(C(C(=O)N2)O)O
OpenEye OEToolkits 1.5.0	c1ccc(cc1)[C@H](CO)NC[C@@H]2[C@H]([C@H](C(=O)N2)O)O

Name:

(3R,4R,5R)-3,4-dihydroxy-5-({[(1R)-2-hydroxy-1-phenylethyl]amino}methyl)pyrrolidin-2-one

ChEMBL:

CHEMBL476925

ZINC:

ZINC000024982350

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).