BioLiP

PDB

BioLiP

PDB CCD ID:

J63

Number of entries in BioLiP:

Chemical formula:

C22 H30 N2 O4

InChI:

InChI=1S/C22H30N2O4/c1-16(2)20-19(13-17-9-5-3-6-10-17)23(22(26)24(27)21(20)25)15-28-14-18-11-7-4-8-12-18/h4,7-8,11-12,16-17,27H,3,5-6,9-10,13-15H2,1-2H3

InChIKey:

ROZLWEMOPMWULZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC(C)C1=C(N(C(=O)N(C1=O)O)COCc2ccccc2)CC3CCCCC3
ACDLabs 12.01	O=C3C(=C(CC1CCCCC1)N(COCc2ccccc2)C(N3O)=O)C(C)C
CACTVS 3.385	CC(C)C1=C(CC2CCCCC2)N(COCc3ccccc3)C(=O)N(O)C1=O

Name:

1-[(benzyloxy)methyl]-6-(cyclohexylmethyl)-3-hydroxy-5-(propan-2-yl)pyrimidine-2,4(1H,3H)-dione

ChEMBL:

CHEMBL4095043

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).