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BioLiP

PDB CCD ID: DAX
Number of entries in BioLiP: 0
Chemical formula: C18 H21 Br N4 O
InChI: InChI=1S/C18H19BrN4O/c1-23(2)10-9-21-18(24)13-7-3-5-11-15(20)12-6-4-8-14(19)17(12)22-16(11)13/h3-8H,9-10H2,1-2H3,(H2,20,22)(H,21,24)/p+2
InChIKey: NROQPXQSDDINMC-UHFFFAOYSA-P
SMILES:
SoftwareSMILES
CACTVS 3.341C[NH+](C)CCNC(=O)c1cccc2c(N)c3cccc(Br)c3[nH+]c12
OpenEye OEToolkits 1.5.0C[NH+](C)CCNC(=O)c1cccc2c1[nH+]c3c(c2N)cccc3Br
ACDLabs 10.04O=C(NCC[NH+](C)C)c1c3c(ccc1)c(c2cccc(Br)c2[nH+]3)N
Name:5-BROMO-N[2-(DIMETHYLAMINO)ETHYL]-9-AMINOACRIDINE-4-CARBOXAMIDE
DrugBank: DB02390
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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