BioLiP

PDB

BioLiP

PDB CCD ID:

0VL

Number of entries in BioLiP:

Chemical formula:

C23 H25 N5 O5

InChI:

InChI=1S/C23H25N5O5/c1-23(2,28-22(32)33-14-16-6-4-3-5-7-16)21-26-17(18(29)20(31)27-21)19(30)25-13-10-15-8-11-24-12-9-15/h3-9,11-12,29H,10,13-14H2,1-2H3,(H,25,30)(H,28,32)(H,26,27,31)

InChIKey:

MJJGKQMTUPRYRX-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)(C1=NC(=C(C(=O)N1)O)C(=O)NCCc2ccncc2)NC(=O)OCc3ccccc3
ACDLabs 12.01	OC1=C(N=C(NC1=O)C(C)(C)NC(=O)OCc1ccccc1)C(=O)NCCc1ccncc1
CACTVS 3.385	CC(C)(NC(=O)OCc1ccccc1)C2=NC(=C(O)C(=O)N2)C(=O)NCCc3ccncc3

Name:

benzyl {2-[(5S)-5-hydroxy-4-oxo-6-{[2-(pyridin-4-yl)ethyl]carbamoyl}-4,5-dihydropyrimidin-2-yl]propan-2-yl}carbamate

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).