BioLiP

PDB

BioLiP

PDB CCD ID:

Q81

Number of entries in BioLiP:

Chemical formula:

C12 H18 N4 O6

InChI:

InChI=1S/C12H18N4O6/c1-6(18)3-13-9-10(15-12(22)16-11(9)21)14-4-7(19)2-8(20)5-17/h3,7-8,17,19-20H,2,4-5H2,1H3,(H3,14,15,16,21,22)/b13-3+/t7-,8+/m1/s1

InChIKey:

QEEXVQRGCFOUFZ-NNBYJZMASA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(=O)C=NC1=C(NC[C@H](O)C[C@H](O)CO)NC(=O)NC1=O
OpenEye OEToolkits 2.0.7	CC(=O)C=NC1=C(NC(=O)NC1=O)NCC(CC(CO)O)O
CACTVS 3.385	CC(=O)C=NC1=C(NC[CH](O)C[CH](O)CO)NC(=O)NC1=O
OpenEye OEToolkits 2.0.7	CC(=O)/C=N/C1=C(NC(=O)NC1=O)NC[C@@H](C[C@@H](CO)O)O
ACDLabs 12.01	N(C1=C(C(=O)NC(=O)N1)N=[C@H]C(C)=O)CC(O)CC(O)CO

Name:

1,3-dideoxy-1-({2,6-dioxo-5-[(E)-(2-oxopropylidene)amino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-D-erythro-pentitol

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).