BioLiP

PDB

BioLiP

PDB CCD ID:

7CI

Number of entries in BioLiP:

Chemical formula:

C12 H12 N4 O5

InChI:

InChI=1S/C12H12N4O5/c13-1-5-2-16(10-7(5)11(20)15-4-14-10)12-9(19)8(18)6(3-17)21-12/h2,4,6,8-9,12,17-19H,3H2,(H,14,15,20)/t6-,8-,9-,12-/m1/s1

InChIKey:

SKDKFLFSBDYEDO-WOUKDFQISA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1c(c2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=CNC2=O)C#N
CACTVS 3.385	OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cc(C#N)c3C(=O)NC=Nc23
OpenEye OEToolkits 2.0.6	c1c(c2c(n1C3C(C(C(O3)CO)O)O)N=CNC2=O)C#N
CACTVS 3.385	OC[CH]1O[CH]([CH](O)[CH]1O)n2cc(C#N)c3C(=O)NC=Nc23

Name:

7-cyano-7-deazainosine

ChEMBL:

CHEMBL3799761

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).