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BioLiP

PDB CCD ID: NRO
Number of entries in BioLiP: 3
Chemical formula: C16 H15 N O5
InChI: InChI=1S/C16H15NO5/c1-2-4-13(17(20)21)10-14-7-8-15(22-14)11-5-3-6-12(9-11)16(18)19/h3,5-10H,2,4H2,1H3,(H,18,19)/b13-10-
InChIKey: IRHZCQDCMUWUKV-RAXLEYEMSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CCCC(=Cc1oc(cc1)c2cccc(c2)C(O)=O)[N+]([O-])=O
OpenEye OEToolkits 1.5.0CCCC(=Cc1ccc(o1)c2cccc(c2)C(=O)O)[N+](=O)[O-]
CACTVS 3.341CCC\C(=C\c1oc(cc1)c2cccc(c2)C(O)=O)[N+]([O-])=O
ACDLabs 10.04[O-][N+](=O)/C(=C\c1oc(cc1)c2cccc(C(=O)O)c2)CCC
Name:3-[5-(2-nitropent-1-en-1-yl)furan-2-yl]benzoic acid
DrugBank: DB08302
ZINC: ZINC000006050692
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)(download the PDF file).
  • 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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