English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

VX7

Summary

Name:	N-(2,4-di-tert-butyl-5-hydroxyphenyl)-4-oxo-1,4-dihydroquinoline-3-carboxamide
Formula:	C24 H28 N2 O3
Formal charge:	0
Formula weight:	392.491 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-(2,4-di-tert-butyl-5-hydroxyphenyl)-4-oxo-1,4-dihydroquinoline-3-carboxamide
OpenEye OEToolkits	2.0.7	~{N}-(2,4-di~{tert}-butyl-5-oxidanyl-phenyl)-4-oxidanylidene-1~{H}-quinoline-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C2c1ccccc1NC=C2C(Nc3c(cc(c(c3)O)C(C)(C)C)C(C)(C)C)=O
InChI	InChI	1.03	InChI=1S/C24H28N2O3/c1-23(2,3)16-11-17(24(4,5)6)20(27)12-19(16)26-22(29)15-13-25-18-10-8-7-9-14(18)21(15)28/h7-13,27H,1-6H3,(H,25,28)(H,26,29)
InChIKey	InChI	1.03	PURKAOJPTOLRMP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)(C)c1cc(c(NC(=O)C2=CNc3ccccc3C2=O)cc1O)C(C)(C)C
SMILES	CACTVS	3.385	CC(C)(C)c1cc(c(NC(=O)C2=CNc3ccccc3C2=O)cc1O)C(C)(C)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)(C)c1cc(c(cc1NC(=O)C2=CNc3ccccc3C2=O)O)C(C)(C)C
SMILES	OpenEye OEToolkits	2.0.7	CC(C)(C)c1cc(c(cc1NC(=O)C2=CNc3ccccc3C2=O)O)C(C)(C)C

218853

数据于2024-04-24公开中

PDB statistics

PDBj update info

Contact PDBj

numon