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Summary Geometry Related PDB entries

GJX

Summary

Name:	(1S,3R)-5-[4-(8-nitroquinolin-5-yl)piperazin-1-yl]carbonyladamantan-2-one
Formula:	C24 H26 N4 O4
Formal charge:	0
Formula weight:	434.488 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	(1~{S},3~{R})-5-[4-(8-nitroquinolin-5-yl)piperazin-1-yl]carbonyladamantan-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	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	InChI	1.03	RVHYZBKVITVCLB-XCEIDSMSSA-N
SMILES_CANONICAL	CACTVS	3.385	[O-][N+](=O)c1ccc(N2CCN(CC2)C(=O)C34CC5C[C@H](C3)C(=O)[C@@H](C5)C4)c6cccnc16
SMILES	CACTVS	3.385	[O-][N+](=O)c1ccc(N2CCN(CC2)C(=O)C34CC5C[CH](C3)C(=O)[CH](C5)C4)c6cccnc16
SMILES_CANONICAL	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
SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(ccc(c2nc1)[N+](=O)[O-])N3CCN(CC3)C(=O)C45CC6CC(C4)C(=O)C(C6)C5

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