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BioLiP Library

PDB CCD ID: DA6
Number of entries in BioLiP: 0
Chemical formula: C18 H21 Br N4 O
InChI: InChI=1S/C18H19BrN4O/c1-23(2)9-8-21-18(24)14-5-3-4-13-16(20)12-7-6-11(19)10-15(12)22-17(13)14/h3-7,10H,8-9H2,1-2H3,(H2,20,22)(H,21,24)/p+2
InChIKey: HBKKAYCZISIMFL-UHFFFAOYSA-P
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CN(C)CCNC(=O)c1cccc2c1[nH+]c3cc(ccc3c2[NH3+])Br
ACDLabs 10.04O=C(NCCN(C)C)c3cccc2c(c1ccc(Br)cc1[nH+]c23)[NH3+]
CACTVS 3.341CN(C)CCNC(=O)c1cccc2c([NH3+])c3ccc(Br)cc3[nH+]c12
Name:6-BROMO-9-AMINO-N-ETHYL(DIAMINOMETHYL)ACRIDINE-4-CARBOXAMIDE;
6BR20686
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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