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BioLiP

PDB CCD ID: SN2
Number of entries in BioLiP: 3
Chemical formula: C11 H12 Cl2 N4 O5
InChI: InChI=1S/C11H12Cl2N4O5/c12-1-3-15(4-2-13)9-5-7(11(14)18)8(16(19)20)6-10(9)17(21)22/h5-6H,1-4H2,(H2,14,18)
InChIKey: DQMALWRRERBILB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1c(c(cc(c1N(CCCl)CCCl)[N+](=O)[O-])[N+](=O)[O-])C(=O)N
ACDLabs 10.04[O-][N+](=O)c1c(cc(N(CCCl)CCCl)c(c1)[N+]([O-])=O)C(=O)N
CACTVS 3.341NC(=O)c1cc(N(CCCl)CCCl)c(cc1[N+]([O-])=O)[N+]([O-])=O
Name:5-[BIS-2(CHLORO-ETHYL)-AMINO]-2,4-DINTRO-BENZAMIDE
ChEMBL: CHEMBL281812
DrugBank: DB03228
ZINC: ZINC000003930679
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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