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BioLiP

PDB CCD ID: NW1
Number of entries in BioLiP: 1
Chemical formula: C11 H17 N5 O2
InChI: InChI=1S/C11H17N5O2/c12-9-8(16-17)10(15-11(13)14-9)18-6-7-4-2-1-3-5-7/h7H,1-6H2,(H4,12,13,14,15)
InChIKey: DGWXOLHKVGDQLN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=Nc2c(OCC1CCCCC1)nc(nc2N)N
CACTVS 3.341Nc1nc(N)c(N=O)c(OCC2CCCCC2)n1
OpenEye OEToolkits 1.5.0C1CCC(CC1)COc2c(c(nc(n2)N)N)N=O
Name:6-CYCLOHEXYLMETHYLOXY-5-NITROSO-PYRIMIDINE-2,4-DIAMINE
ChEMBL: CHEMBL303958
DrugBank: DB08312
ZINC: ZINC000003814479
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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