BioLiP

PDB

BioLiP

PDB CCD ID:

BRA

Number of entries in BioLiP:

Chemical formula:

C35 H43 N7 O2

InChI:

InChI=1S/C35H43N7O2/c1-40(2)28-11-7-25(8-12-28)38-35-29-13-9-26(36-33(43)15-21-41-17-3-4-18-41)23-31(29)39-32-24-27(10-14-30(32)35)37-34(44)16-22-42-19-5-6-20-42/h7-14,23-24H,3-6,15-22H2,1-2H3,(H,36,43)(H,37,44)(H,38,39)

InChIKey:

RKPYSYRMIXRZJT-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(Nc5cc4nc2cc(NC(=O)CCN1CCCC1)ccc2c(Nc3ccc(N(C)C)cc3)c4cc5)CCN6CCCC6
OpenEye OEToolkits 1.5.0	CN(C)c1ccc(cc1)Nc2c3ccc(cc3nc4c2ccc(c4)NC(=O)CCN5CCCC5)NC(=O)CCN6CCCC6
CACTVS 3.341	CN(C)c1ccc(Nc2c3ccc(NC(=O)CCN4CCCC4)cc3nc5cc(NC(=O)CCN6CCCC6)ccc25)cc1

Name:

9-[4-(n,n-dimethylamino)phenylamino]-3,6-bis(3-pyrrolidinopropionamido) acridine;
N,N'-(9-{[4-(dimethylamino)phenyl]amino}acridine-3,6-diyl)bis(3-pyrrolidin-1-ylpropanamide)

ChEMBL:

CHEMBL336434

ZINC:

ZINC000027519870

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).