BioLiP

PDB

BioLiP

PDB CCD ID:

G3K

Number of entries in BioLiP:

Chemical formula:

C19 H20 Cl N3 O6

InChI:

InChI=1S/C19H20ClN3O6/c1-19(2,29-11-7-5-10(20)6-8-11)18(28)23-9-3-4-12(23)15-21-13(17(26)27)14(24)16(25)22-15/h5-8,12,24H,3-4,9H2,1-2H3,(H,26,27)(H,21,22,25)/t12-/m1/s1

InChIKey:

YQESBGYXTBAVMX-GFCCVEGCSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)(Oc1ccc(Cl)cc1)C(=O)N2CCC[C@@H]2C3=NC(=C(O)C(=O)N3)C(O)=O
OpenEye OEToolkits 2.0.6	CC(C)(C(=O)N1CCC[C@@H]1C2=NC(=C(C(=O)N2)O)C(=O)O)Oc3ccc(cc3)Cl
OpenEye OEToolkits 2.0.6	CC(C)(C(=O)N1CCCC1C2=NC(=C(C(=O)N2)O)C(=O)O)Oc3ccc(cc3)Cl
CACTVS 3.385	CC(C)(Oc1ccc(Cl)cc1)C(=O)N2CCC[CH]2C3=NC(=C(O)C(=O)N3)C(O)=O
ACDLabs 12.01	C1(NC(=NC(=C1O)C(O)=O)C3CCCN3C(=O)C(C)(C)Oc2ccc(Cl)cc2)=O

Name:

2-{(2R)-1-[2-(4-chlorophenoxy)-2-methylpropanoyl]pyrrolidin-2-yl}-5-hydroxy-6-oxo-1,6-dihydropyrimidine-4-carboxylic acid;
SRI-29782

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).