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BioLiP

PDB CCD ID: NCR
Number of entries in BioLiP: 2
Chemical formula: C7 H7 N O3
InChI: InChI=1S/C7H7NO3/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3
InChIKey: SYDNSSSQVSOXTN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=[N+]([O-])c1cc(ccc1O)C
OpenEye OEToolkits 1.5.0Cc1ccc(c(c1)[N+](=O)[O-])O
CACTVS 3.341Cc1ccc(O)c(c1)[N+]([O-])=O
Name:2-NITRO-P-CRESOL
ChEMBL: CHEMBL1234658
DrugBank: DB04110
ZINC: ZINC000020230664
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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