BioLiP

PDB

BioLiP

PDB CCD ID:

RCA

Number of entries in BioLiP:

Chemical formula:

C12 H16 N4 O5

InChI:

InChI=1S/C12H16N4O5/c1-5-6(13-10(20)15-8(5)18)3-12(2)7(4-17)14-11(21)16-9(12)19/h7,17H,3-4H2,1-2H3,(H2,13,15,18,20)(H2,14,16,19,21)/t7-,12+/m0/s1

InChIKey:

KBBKHMIEEMSXSM-JVXZTZIISA-N

SMILES:

Software	SMILES
CACTVS 3.341	CC1=C(C[C@]2(C)[C@H](CO)NC(=O)NC2=O)NC(=O)NC1=O
ACDLabs 10.04	O=C1NC(CO)C(C(=O)N1)(C)CC2=C(C(=O)NC(=O)N2)C
OpenEye OEToolkits 1.5.0	CC1=C(NC(=O)NC1=O)C[C@@]2([C@@H](NC(=O)NC2=O)CO)C
OpenEye OEToolkits 1.5.0	CC1=C(NC(=O)NC1=O)CC2(C(NC(=O)NC2=O)CO)C
CACTVS 3.341	CC1=C(C[C]2(C)[CH](CO)NC(=O)NC2=O)NC(=O)NC1=O

Name:

6-{[4-(HYDROXYMETHYL)-5-METHYL-2,6-DIOXOHEXAHYDROPYRIMIDIN-5-YL]METHYL}-5-METHYLPYRIMIDINE-2,4(1H,3H)-DIONE;
HYDROXYMETHYL-HYDROTHYMYL-THYMINE;
5-[THYMIN-6-YL]METHYL-6-HYDRO-6-HYDROXYMETHYL-THYMINE

ZINC:

ZINC000003834172

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).