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BioLiP

PDB CCD ID: BRS
Number of entries in BioLiP: 6
Chemical formula: C14 H11 Cl N2 O5
InChI: InChI=1S/C14H11ClN2O5/c1-8(9-2-4-10(15)5-3-9)12-6-11(16(19)20)7-13(14(12)18)17(21)22/h2-8,18H,1H3/t8-/m1/s1
InChIKey: MOZUMFSUQQHSCO-MRVPVSSYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341C[CH](c1ccc(Cl)cc1)c2cc(cc(c2O)[N+]([O-])=O)[N+]([O-])=O
OpenEye OEToolkits 1.5.0C[C@H](c1ccc(cc1)Cl)c2cc(cc(c2O)[N+](=O)[O-])[N+](=O)[O-]
ACDLabs 10.04Clc1ccc(cc1)C(c2cc([N+]([O-])=O)cc([N+]([O-])=O)c2O)C
OpenEye OEToolkits 1.5.0CC(c1ccc(cc1)Cl)c2cc(cc(c2O)[N+](=O)[O-])[N+](=O)[O-]
CACTVS 3.341C[C@H](c1ccc(Cl)cc1)c2cc(cc(c2O)[N+]([O-])=O)[N+]([O-])=O
Name:2-[1-(4-CHLORO-PHENYL)-ETHYL]-4,6-DINITRO-PHENOL;
DNP-19
DrugBank: DB07490
ZINC: ZINC000002043435
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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