BioLiP

PDB

BioLiP

PDB CCD ID:

NAT

Number of entries in BioLiP:

Chemical formula:

C14 H16 N2 O3 S

InChI:

InChI=1S/C14H16N2O3S/c1-3-19-13(18)11-8(2)15-14(20)16-12(11)9-5-4-6-10(17)7-9/h4-7,12,17H,3H2,1-2H3,(H2,15,16,20)/t12-/m0/s1

InChIKey:

LOBCDGHHHHGHFA-LBPRGKRZSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CCOC(=O)C1=C(C)NC(=S)N[CH]1c2cccc(O)c2
OpenEye OEToolkits 1.5.0	CCOC(=O)C1=C(NC(=S)N[C@H]1c2cccc(c2)O)C
OpenEye OEToolkits 1.5.0	CCOC(=O)C1=C(NC(=S)NC1c2cccc(c2)O)C
CACTVS 3.341	CCOC(=O)C1=C(C)NC(=S)N[C@H]1c2cccc(O)c2
ACDLabs 10.04	S=C2NC(c1cc(O)ccc1)C(=C(N2)C)C(=O)OCC

Name:

ETHYL 4-(3-HYDROXYPHENYL)-6-METHYL-2-THIOXO-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXYLATE;
MONASTROL

ChEMBL:

CHEMBL254432

DrugBank:

DB04331

ZINC:

ZINC000004425506

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).