BioLiP

PDB

BioLiP

PDB CCD ID:

RA2

Number of entries in BioLiP:

Chemical formula:

C18 H26 N2 O5

InChI:

InChI=1S/C18H26N2O5/c1-3-13(4-2)19-14-9-12(17(24)25)5-6-15(14)20-16(23)7-8-18(20,10-21)11-22/h5-6,9,13,19,21-22H,3-4,7-8,10-11H2,1-2H3,(H,24,25)

InChIKey:

BNIJJJRESBVRNB-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(O)c1cc(c(cc1)N2C(=O)CCC2(CO)CO)NC(CC)CC
OpenEye OEToolkits 1.5.0	CCC(CC)Nc1cc(ccc1N2C(=O)CCC2(CO)CO)C(=O)O
CACTVS 3.341	CCC(CC)Nc1cc(ccc1N2C(=O)CCC2(CO)CO)C(O)=O

Name:

1-[4-CARBOXY-2-(3-PENTYLAMINO)PHENYL]-5,5'-DI(HYDROXYMETHYL)PYRROLIDIN-2-ONE

ChEMBL:

CHEMBL307189

DrugBank:

DB03475

ZINC:

ZINC000000007642

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).