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BioLiP

PDB CCD ID: G5N
Number of entries in BioLiP: 2
Chemical formula: C13 H19 N5 O10 S
InChI: InChI=1S/C13H19N5O10S/c14-5(3-8(19)20)11(23)17-29(25,26)27-4-6-9(21)10(22)12(28-6)18-2-1-7(15)16-13(18)24/h1-2,5-6,9-10,12,21-22H,3-4,14H2,(H,17,23)(H,19,20)(H2,15,16,24)/t5-,6+,9+,10+,12+/m0/s1
InChIKey: QNLPAFNBQADGSM-TUVSRKGYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385N[CH](CC(O)=O)C(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)N2C=CC(=NC2=O)N
CACTVS 3.385N[C@@H](CC(O)=O)C(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=NC2=O)N
OpenEye OEToolkits 2.0.6C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COS(=O)(=O)NC(=O)[C@H](CC(=O)O)N)O)O
OpenEye OEToolkits 2.0.6C1=CN(C(=O)N=C1N)C2C(C(C(O2)COS(=O)(=O)NC(=O)C(CC(=O)O)N)O)O
Name:5'-O-(N-(L-aspartyl)-sulfamoyl)cytidine
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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