BioLiP

PDB

BioLiP

PDB CCD ID:

AHU

Number of entries in BioLiP:

Chemical formula:

C10 H13 I N2 O5

InChI:

InChI=1S/C10H13IN2O5/c11-6-2-13(10(17)12-9(6)16)5-1-7(15)8(3-14)18-4-5/h2,5,7-8,14-15H,1,3-4H2,(H,12,16,17)/t5-,7-,8+/m0/s1

InChIKey:

PJDQVZSBWDEYOF-APQOSEDMSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	C1C(COC(C1O)CO)N2C=C(C(=O)NC2=O)I
CACTVS 3.341	OC[CH]1OC[CH](C[CH]1O)N2C=C(I)C(=O)NC2=O
CACTVS 3.341	OC[C@H]1OC[C@H](C[C@@H]1O)N2C=C(I)C(=O)NC2=O
OpenEye OEToolkits 1.5.0	C1[C@@H](CO[C@@H]([C@H]1O)CO)N2C=C(C(=O)NC2=O)I
ACDLabs 10.04	IC1=CN(C(=O)NC1=O)C2CC(O)C(OC2)CO

Name:

1',5'-ANHYDRO-2',3'-DIDEOXY-2'-(5-IODOURACIL-1-YL)-D-ABABINO-HEXITOL

ZINC:

ZINC000003805724

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).