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BioLiP

PDB CCD ID: NP7
Number of entries in BioLiP: 4
Chemical formula: C18 H19 Cl N4 O3
InChI: InChI=1S/C18H19ClN4O3/c1-21-8-10-22(11-9-21)17-7-6-13(23(25)26)12-16(17)20-18(24)14-4-2-3-5-15(14)19/h2-7,12H,8-11H2,1H3,(H,20,24)
InChIKey: WOGZFCMBPXJNFI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Clc1ccccc1C(=O)Nc3c(N2CCN(C)CC2)ccc([N+]([O-])=O)c3
OpenEye OEToolkits 1.7.2CN1CCN(CC1)c2ccc(cc2NC(=O)c3ccccc3Cl)[N+](=O)[O-]
CACTVS 3.370CN1CCN(CC1)c2ccc(cc2NC(=O)c3ccccc3Cl)[N+]([O-])=O
Name:2-chloro-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide
ChEMBL: CHEMBL1609857
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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