BioLiP

PDB

BioLiP

PDB CCD ID:

ATU

Number of entries in BioLiP:

Chemical formula:

C16 H11 N3 O3

InChI:

InChI=1S/C16H11N3O3/c20-15-8-12-11-7-9(19(21)22)5-6-14(11)18-16(12)10-3-1-2-4-13(10)17-15/h1-7,18H,8H2,(H,17,20)

InChIKey:

OLUKILHGKRVDCT-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	[O-][N+](=O)c1ccc2[nH]c3c(CC(=O)Nc4ccccc34)c2c1
ACDLabs 10.04	[O-][N+](=O)c4cc1c(nc2c1CC(=O)Nc3ccccc23)cc4
OpenEye OEToolkits 1.5.0	c1ccc2c(c1)-c3c(c4cc(ccc4[nH]3)[N+](=O)[O-])CC(=O)N2

Name:

9-NITRO-5,12-DIHYDRO-7H-BENZO[2,3]AZEPINO[4,5-B]INDOL-6-ONE;
ALSTERPAULLONE

ChEMBL:

CHEMBL50894

DrugBank:

DB04014

ZINC:

ZINC000000023894

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).