BioLiP

PDB

BioLiP

PDB CCD ID:

O73

Number of entries in BioLiP:

Chemical formula:

C21 H24 N4 O5

InChI:

InChI=1S/C21H24N4O5/c1-13-16(12-30-15-7-5-14(6-8-15)25(28)29)19-20(24(13)2)18(26)11-17(21(19)27)23-10-4-3-9-22/h5-8,11,23H,3-4,9-10,12,22H2,1-2H3

InChIKey:

VZTIVOFFCAESGN-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	Cn1c(C)c(COc2ccc(cc2)[N+]([O-])=O)c3C(=O)C(=CC(=O)c13)NCCCCN
OpenEye OEToolkits 1.7.0	Cc1c(c2c(n1C)C(=O)C=C(C2=O)NCCCCN)COc3ccc(cc3)[N+](=O)[O-]
ACDLabs 12.01	[O-][N+](=O)c3ccc(OCc1c(n(c2c1C(=O)C(=CC2=O)NCCCCN)C)C)cc3

Name:

5-[(4-aminobutyl)amino]-1,2-dimethyl-3-[(4-nitrophenoxy)methyl]-1H-indole-4,7-dione

ZINC:

ZINC000100601349

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).