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BioLiP

PDB CCD ID: 4N6
Number of entries in BioLiP: 1
Chemical formula: C8 H7 Cl N4 O4
InChI: InChI=1S/C8H7ClN4O4/c9-4-3-5(10-1-2-14)8(13(15)16)7-6(4)11-17-12-7/h3,10,14H,1-2H2
InChIKey: NNUHMROEIBTAEX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1c(c(c2c(c1Cl)non2)[N+](=O)[O-])NCCO
CACTVS 3.385OCCNc1cc(Cl)c2nonc2c1[N+]([O-])=O
ACDLabs 12.01[O-][N+](=O)c2c1nonc1c(cc2NCCO)Cl
Name:2-[(7-chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]ethanol
ZINC: ZINC000003882521
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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