BioLiP

PDB

BioLiP

PDB CCD ID:

48O

Number of entries in BioLiP:

Chemical formula:

C12 H17 N6 O6

InChI:

InChI=1S/C12H16N6O6/c1-5(16-17-13)10(22)14-4-6-8(20)9(21)11(24-6)18-3-2-7(19)15-12(18)23/h2-3,5-6,8-9,11,13,20-21H,4H2,1H3,(H-,14,15,19,22,23)/p+1/t5-,6+,8+,9+,11+/m0/s1

InChIKey:

BMVPLHCMGOWMGY-DANLAGSESA-O

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CC(C(=O)NCC1C(C(C(O1)N2C=CC(=O)NC2=O)O)O)N=[N+]=N
CACTVS 3.385	C[CH](N=[N+]=N)C(=O)NC[CH]1O[CH]([CH](O)[CH]1O)N2C=CC(=O)NC2=O
CACTVS 3.385	C[C@H](N=[N+]=N)C(=O)NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=O)NC2=O
OpenEye OEToolkits 1.7.6	CC(C(=O)NC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=O)NC2=O)O)O)N=[N+]=N
ACDLabs 12.01	O=C1NC(=O)N(C=C1)C2OC(C(O)C2O)CNC(=O)C(/N=[N+]=[N@H])C

Name:

5'-deoxy-5'-{[(2S)-2-(triaza-1,2-dien-2-ium-1-yl)propanoyl]amino}uridine

ZINC:

ZINC000263620278

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).