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

0X3

Summary

Name:	N-(3-chloro-5-fluorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
Formula:	C12 H6 Cl F N4 O3
Formal charge:	0
Formula weight:	308.652 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-(3-chloro-5-fluorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
OpenEye OEToolkits	1.7.6	N-(3-chloranyl-5-fluoranyl-phenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1cc(cc(Cl)c1)Nc2ccc3nonc3c2[N+]([O-])=O
InChI	InChI	1.03	InChI=1S/C12H6ClFN4O3/c13-6-3-7(14)5-8(4-6)15-10-2-1-9-11(17-21-16-9)12(10)18(19)20/h1-5,15H
InChIKey	InChI	1.03	CDQUJZKBRAFWNG-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	[O-][N+](=O)c1c(Nc2cc(F)cc(Cl)c2)ccc3nonc13
SMILES	CACTVS	3.370	[O-][N+](=O)c1c(Nc2cc(F)cc(Cl)c2)ccc3nonc13
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1cc(c(c2c1non2)[N+](=O)[O-])Nc3cc(cc(c3)Cl)F
SMILES	OpenEye OEToolkits	1.7.6	c1cc(c(c2c1non2)[N+](=O)[O-])Nc3cc(cc(c3)Cl)F

218500

PDB entries from 2024-04-17

PDB statistics

PDBj update info

Contact PDBj

numon