BioLiP

PDB

BioLiP

PDB CCD ID:

3LV

Number of entries in BioLiP:

Chemical formula:

C20 H30 N2 O5

InChI:

InChI=1S/C20H30N2O5/c1-3-9-21(10-4-2)12-16-11-15(19(26)27)5-6-17(16)22-18(25)7-8-20(22,13-23)14-24/h5-6,11,23-24H,3-4,7-10,12-14H2,1-2H3,(H,26,27)

InChIKey:

IYODICUSAICAQL-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	CCCN(CCC)Cc1cc(ccc1N2C(=O)CCC2(CO)CO)C(=O)O
CACTVS 3.352	CCCN(CCC)Cc1cc(ccc1N2C(=O)CCC2(CO)CO)C(O)=O

Name:

4-[2,2-bis(hydroxymethyl)-5-oxopyrrolidin-1-yl]-3-[(dipropylamino)methyl]benzoic acid

ZINC:

ZINC000095921229

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).