BioLiP

PDB

BioLiP

PDB CCD ID:

1VY

Number of entries in BioLiP:

Chemical formula:

C12 H16 N4 O7

InChI:

InChI=1S/C12H16N4O7/c1-4-11(22)16(2-5(18)8(20)6(19)3-17)9-7(13-4)10(21)15-12(23)14-9/h5-6,8,17-20,22H,2-3H2,1H3,(H,15,21,23)/t5-,6+,8-/m0/s1

InChIKey:

COXMGTTXHPRZBO-BBVRLYRLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CC1=C(N(C2=NC(=O)NC(=O)C2=N1)CC(C(C(CO)O)O)O)O
CACTVS 3.385	CC1=C(O)N(C[C@H](O)[C@H](O)[C@H](O)CO)C2=NC(=O)NC(=O)C2=N1
OpenEye OEToolkits 1.7.6	CC1=C(N(C2=NC(=O)NC(=O)C2=N1)C[C@@H]([C@@H]([C@@H](CO)O)O)O)O
ACDLabs 12.01	O=C1C2=NC(=C(O)N(C2=NC(=O)N1)CC(O)C(O)C(O)CO)C
CACTVS 3.385	CC1=C(O)N(C[CH](O)[CH](O)[CH](O)CO)C2=NC(=O)NC(=O)C2=N1

Name:

1-deoxy-1-(7-hydroxy-6-methyl-2,4-dioxo-3,4-dihydropteridin-8(2H)-yl)-D-ribitol

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).