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BioLiP

PDB CCD ID: 680
Number of entries in BioLiP: 2
Chemical formula: C5 H7 N5 O3
InChI: InChI=1S/C5H7N5O3/c1-7-3-2(10(12)13)4(11)9-5(6)8-3/h1H3,(H4,6,7,8,9,11)
InChIKey: NMCMUSAXKISTKW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CNC1=C(C(=O)NC(=N1)N)[N+](=O)[O-]
CACTVS 3.341CNC1=C(C(=O)NC(=N1)N)[N+]([O-])=O
ACDLabs 10.04O=C1C([N+]([O-])=O)=C(N=C(N)N1)NC
Name:6-METHYLAMINO-5-NITROISOCYTOSINE
ChEMBL: CHEMBL56190
DrugBank: DB03705
ZINC: ZINC000018086542
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).
  • 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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