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BioLiP

PDB CCD ID: 0QA
Number of entries in BioLiP: 8
Chemical formula: C10 H13 N3 O2
InChI: InChI=1S/C10H13N3O2/c1-13(12-15)7-3-5-10(14)9-4-2-6-11-8-9/h2,4,6,8H,3,5,7H2,1H3
InChIKey: FLAQQSHRLBFIEZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(c1cccnc1)CCCN(N=O)C
CACTVS 3.370
OpenEye OEToolkits 1.7.6		CN(CCCC(=O)c1cccnc1)N=O
Name:4-[methyl(nitroso)amino]-1-(pyridin-3-yl)butan-1-one
ChEMBL: CHEMBL2311069
ZINC: ZINC000005239470
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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