BioLiP

PDB

BioLiP

PDB CCD ID:

GB7

Number of entries in BioLiP:

Chemical formula:

C14 H20 N2 O4

InChI:

InChI=1S/C14H20N2O4/c1-16-11(12(18)13(19)14(16)20)7-15-10(8-17)9-5-3-2-4-6-9/h2-6,10-13,15,17-19H,7-8H2,1H3/t10-,11+,12+,13+/m0/s1

InChIKey:

DNDCXXSXVWBCJF-UMSGYPCISA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CN1[C@@H]([C@H]([C@H](C1=O)O)O)CN[C@@H](CO)c2ccccc2
CACTVS 3.341	CN1[C@H](CN[C@@H](CO)c2ccccc2)[C@@H](O)[C@@H](O)C1=O
CACTVS 3.341	CN1[CH](CN[CH](CO)c2ccccc2)[CH](O)[CH](O)C1=O
ACDLabs 10.04	O=C2N(C)C(CNC(c1ccccc1)CO)C(O)C2O
OpenEye OEToolkits 1.5.0	CN1C(C(C(C1=O)O)O)CNC(CO)c2ccccc2

Name:

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

ChEMBL:

CHEMBL476926

ZINC:

ZINC000024982404

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).