BioLiP

PDB

BioLiP

PDB CCD ID:

HYQ

Number of entries in BioLiP:

Chemical formula:

C20 H18 N2 O4

InChI:

InChI=1S/C20H18N2O4/c23-19-17-11-5-6-12(8-7-11)18(17)20(24)21(19)15-9-10-16(22(25)26)14-4-2-1-3-13(14)15/h1-4,9-12,17-18H,5-8H2/t11-,12+,17-,18+

InChIKey:

DEJXHCDDTLTVNB-FRVJLOGJSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	[O-][N+](=O)c2c1c(cccc1)c(cc2)N4C(=O)C5C3CCC(CC3)C5C4=O
CACTVS 3.341	[O-][N+](=O)c1ccc(N2C(=O)[C@H]3C4CCC(CC4)[C@H]3C2=O)c5ccccc15
OpenEye OEToolkits 1.5.0	c1ccc2c(c1)c(ccc2[N+](=O)[O-])N3C(=O)[C@H]4C5CCC([C@H]4C3=O)CC5
OpenEye OEToolkits 1.5.0	c1ccc2c(c1)c(ccc2[N+](=O)[O-])N3C(=O)C4C5CCC(C4C3=O)CC5
CACTVS 3.341	[O-][N+](=O)c1ccc(N2C(=O)[CH]3C4CCC(CC4)[CH]3C2=O)c5ccccc15

Name:

REL-(3AR,4S,7R,7AS)-3A,4,7,7A-TETRAHYDRO-2-(4-NITRO-1-NAPHTHALENYL)-4,7-ETHANO-1H-ISOINDOLE-1,3(2H)-DIONE;
(3AALPHA,4ALPHA,7ALPHA,7AALPHA)- 3A,4,7,7A-TETRAHYDRO-2-(4-NITRO-1-NAPHTHALENYL)-4,7-ETHANO-1H-ISOINDOLE-1,3(2H)-DIONE

DrugBank:

DB04709

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).