BioLiP

PDB

BioLiP

PDB CCD ID:

DA6

Number of entries in BioLiP:

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:

Software	SMILES
OpenEye OEToolkits 1.5.0	CN(C)CCNC(=O)c1cccc2c1[nH+]c3cc(ccc3c2[NH3+])Br
ACDLabs 10.04	O=C(NCCN(C)C)c3cccc2c(c1ccc(Br)cc1[nH+]c23)[NH3+]
CACTVS 3.341	CN(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, 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).