BioLiP

PDB

BioLiP

PDB CCD ID:

I5A

Number of entries in BioLiP:

Chemical formula:

C9 H12 I N3 O4

InChI:

InChI=1S/C9H12IN3O4/c10-3-4-6(14)7(15)8(17-4)13-2-1-5(11)12-9(13)16/h1-2,4,6-8,14-15H,3H2,(H2,11,12,16)/t4-,6-,7-,8-/m1/s1

InChIKey:

ZFSSJWRSRMQVTI-XVFCMESISA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CI)O)O
ACDLabs 11.02	O=C1N=C(N)C=CN1C2OC(C(O)C2O)CI
OpenEye OEToolkits 1.7.0	C1=CN(C(=O)N=C1N)C2C(C(C(O2)CI)O)O
CACTVS 3.352	NC1=NC(=O)N(C=C1)[CH]2O[CH](CI)[CH](O)[CH]2O
CACTVS 3.352	NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CI)[C@@H](O)[C@H]2O

Name:

5'-deoxy-5'-iodocytidine

ZINC:

ZINC000058633354

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).