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BioLiP

PDB CCD ID: PQV
Number of entries in BioLiP: 4
Chemical formula: C10 H19 N3 O2
InChI: InChI=1S/C10H19N3O2/c14-10(9-12-15)11-5-8-13-6-3-1-2-4-7-13/h9,15H,1-8H2,(H,11,14)/b12-9+
InChIKey: VIABFASHQHHYNB-FMIVXFBMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C1CCCN(CC1)CCNC(=O)C=NO
OpenEye OEToolkits 2.0.7C1CCCN(CC1)CCNC(=O)/C=N/O
CACTVS 3.385ON=CC(=O)NCCN1CCCCCC1
CACTVS 3.385O/N=C/C(=O)NCCN1CCCCCC1
ACDLabs 12.01C1N(CCCCC1)CCNC(\C=N\O)=O
Name:(2E)-N-[2-(azepan-1-yl)ethyl]-2-(hydroxyimino)acetamide
ZINC: ZINC000013957020
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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