BioLiP

PDB

BioLiP

PDB CCD ID:

SN2

Number of entries in BioLiP:

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:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1c(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 3.341	NC(=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, Lydia 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).