BioLiP

PDB

BioLiP

PDB CCD ID:

RAI

Number of entries in BioLiP:

Chemical formula:

C14 H18 N4 O5

InChI:

InChI=1S/C14H18N4O5/c15-13(16)17-9-5-8(12(22)23)1-2-10(9)18-11(21)3-4-14(18,6-19)7-20/h1-2,5,19-20H,3-4,6-7H2,(H,22,23)(H4,15,16,17)

InChIKey:

IRNYFKBSAARAHR-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc(c(cc1C(=O)O)NC(=N)N)N2C(=O)CCC2(CO)CO
ACDLabs 10.04	O=C(O)c1cc(c(cc1)N2C(=O)CCC2(CO)CO)NC(=[N@H])N
CACTVS 3.341	NC(=N)Nc1cc(ccc1N2C(=O)CCC2(CO)CO)C(O)=O

Name:

1-(4-CARBOXY-2-GUANIDINOPENTYL)-5,5'-DI(HYDROXYMETHYL)PYRROLIDIN-2-ONE

ChEMBL:

CHEMBL308497

ZINC:

ZINC000002047890

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).