BioLiP

PDB

BioLiP

PDB CCD ID:

9KU

Number of entries in BioLiP:

Chemical formula:

C21 H19 N3 O6

InChI:

InChI=1S/C21H19N3O6/c25-16(11-30-15-9-3-6-12-5-1-2-7-13(12)15)24-10-4-8-14(24)19-22-17(21(28)29)18(26)20(27)23-19/h1-3,5-7,9,14,26H,4,8,10-11H2,(H,28,29)(H,22,23,27)/t14-/m0/s1

InChIKey:

SALSCRPWDRUSQC-AWEZNQCLSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	C4(NC(C1CCCN1C(=O)COc3cccc2ccccc23)=NC(=C4O)C(O)=O)=O
OpenEye OEToolkits 2.0.6	c1ccc2c(c1)cccc2OCC(=O)N3CCC[C@H]3C4=NC(=C(C(=O)N4)O)C(=O)O
CACTVS 3.385	OC(=O)C1=C(O)C(=O)NC(=N1)[CH]2CCCN2C(=O)COc3cccc4ccccc34
OpenEye OEToolkits 2.0.6	c1ccc2c(c1)cccc2OCC(=O)N3CCCC3C4=NC(=C(C(=O)N4)O)C(=O)O
CACTVS 3.385	OC(=O)C1=C(O)C(=O)NC(=N1)[C@@H]2CCCN2C(=O)COc3cccc4ccccc34

Name:

5-hydroxy-2-[(2S)-1-{[(naphthalen-1-yl)oxy]acetyl}pyrrolidin-2-yl]-6-oxo-1,6-dihydropyrimidine-4-carboxylic acid;
SRI-29789

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).