BioLiP

PDB

BioLiP

PDB CCD ID:

XB2

Number of entries in BioLiP:

Chemical formula:

C15 H19 N3 O2

InChI:

InChI=1S/C15H19N3O2/c1-10(2)18-14(19)9-13(17-15(18)20)16-11(3)12-7-5-4-6-8-12/h4-11,16H,1-3H3,(H,17,20)/t11-/m0/s1

InChIKey:

RLCLASQCAPXVLM-NSHDSACASA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)N1C(=O)NC(=CC1=O)N[CH](C)c2ccccc2
OpenEye OEToolkits 2.0.7	CC(C)N1C(=O)C=C(NC1=O)NC(C)c2ccccc2
OpenEye OEToolkits 2.0.7	C[C@@H](c1ccccc1)NC2=CC(=O)N(C(=O)N2)C(C)C
CACTVS 3.385	CC(C)N1C(=O)NC(=CC1=O)N[C@@H](C)c2ccccc2

Name:

6-[[(1~{S})-1-phenylethyl]amino]-3-propan-2-yl-1~{H}-pyrimidine-2,4-dione

ChEMBL:

CHEMBL4297517

DrugBank:

DB14921

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).