BioLiP

PDB

BioLiP

PDB CCD ID:

IRF

Number of entries in BioLiP:

Chemical formula:

C16 H17 I N4 O6

InChI:

InChI=1S/C16H17IN4O6/c1-6-2-8-9(3-7(6)17)21(4-10(23)13(25)11(24)5-22)14-12(18-8)15(26)20-16(27)19-14/h2-3,10-11,13,22-25H,4-5H2,1H3,(H,20,26,27)/t10-,11+,13-/m0/s1

InChIKey:

GXUZMSUHTJJUNU-LOWVWBTDSA-N

SMILES:

Software	SMILES
CACTVS 3.341	Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO)c2cc1I
OpenEye OEToolkits 1.5.0	Cc1cc2c(cc1I)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O
CACTVS 3.341	Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1I
OpenEye OEToolkits 1.5.0	Cc1cc2c(cc1I)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO)O)O)O
ACDLabs 10.04	Ic2cc1N(C3=NC(=O)NC(=O)C3=Nc1cc2C)CC(O)C(O)C(O)CO

Name:

1-DEOXY-1-(8-IODO-7-METHYL-2,4-DIOXO-3,4-DIHYDROBENZO[G]PTERIDIN-10(2H)-YL)-D-RIBITOL;
8-IODO-10-(D-RIBO-2,3,4,5-TETRAHYDROXYPENTYL)

ZINC:

ZINC000034951247

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).