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BioLiP

PDB CCD ID: X72
Number of entries in BioLiP: 1
Chemical formula: C12 H10 Cl N5 O3
InChI: InChI=1S/C12H10ClN5O3/c13-9-2-10(17-5-7-3-15-6-16-4-7)8(12(14)19)1-11(9)18(20)21/h1-4,6,17H,5H2,(H2,14,19)
InChIKey: LHAHDJVJZXCZNC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01[O-][N+](=O)c2c(Cl)cc(NCc1cncnc1)c(C(=O)N)c2
OpenEye OEToolkits 1.7.0c1c(c(cc(c1[N+](=O)[O-])Cl)NCc2cncnc2)C(=O)N
CACTVS 3.370NC(=O)c1cc(c(Cl)cc1NCc2cncnc2)[N+]([O-])=O
Name:4-chloro-5-nitro-2-[(pyrimidin-5-ylmethyl)amino]benzamide
ZINC: ZINC000095920637
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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