BioLiP

PDB

BioLiP

PDB CCD ID:

GJX

Number of entries in BioLiP:

Chemical formula:

C24 H26 N4 O4

InChI:

InChI=1S/C24H26N4O4/c29-22-16-10-15-11-17(22)14-24(12-15,13-16)23(30)27-8-6-26(7-9-27)19-3-4-20(28(31)32)21-18(19)2-1-5-25-21/h1-5,15-17H,6-14H2/t15-,16-,17+,24-

InChIKey:

RVHYZBKVITVCLB-XCEIDSMSSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc2c(ccc(c2nc1)[N+](=O)[O-])N3CCN(CC3)C(=O)C45C[C@H]6CC(C4)C[C@@H](C5)C6=O
CACTVS 3.385	[O-][N+](=O)c1ccc(N2CCN(CC2)C(=O)C34CC5C[CH](C3)C(=O)[CH](C5)C4)c6cccnc16
OpenEye OEToolkits 2.0.7	c1cc2c(ccc(c2nc1)[N+](=O)[O-])N3CCN(CC3)C(=O)C45CC6CC(C4)C(=O)C(C6)C5
CACTVS 3.385	[O-][N+](=O)c1ccc(N2CCN(CC2)C(=O)C34CC5C[C@H](C3)C(=O)[C@@H](C5)C4)c6cccnc16

Name:

(1S,3R)-5-[4-(8-nitroquinolin-5-yl)piperazin-1-yl]carbonyladamantan-2-one

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).