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

0MM

Summary

Name:	[4-(2-chloro-4-nitrophenyl)piperazin-1-yl][3-(2-chloropyridin-3-yl)-5-methyl-1,2-oxazol-4-yl]methanone
Formula:	C20 H17 Cl2 N5 O4
Formal charge:	0
Formula weight:	462.286 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	[4-(2-chloro-4-nitrophenyl)piperazin-1-yl][3-(2-chloropyridin-3-yl)-5-methyl-1,2-oxazol-4-yl]methanone
OpenEye OEToolkits	1.7.2	[4-(2-chloranyl-4-nitro-phenyl)piperazin-1-yl]-[3-(2-chloranylpyridin-3-yl)-5-methyl-1,2-oxazol-4-yl]methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	[O-][N+](=O)c1ccc(c(Cl)c1)N4CCN(C(=O)c3c(onc3c2c(Cl)nccc2)C)CC4
InChI	InChI	1.03	InChI=1S/C20H17Cl2N5O4/c1-12-17(18(24-31-12)14-3-2-6-23-19(14)22)20(28)26-9-7-25(8-10-26)16-5-4-13(27(29)30)11-15(16)21/h2-6,11H,7-10H2,1H3
InChIKey	InChI	1.03	OVZFTYKFOMVVNQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	Cc1onc(c2cccnc2Cl)c1C(=O)N3CCN(CC3)c4ccc(cc4Cl)[N+]([O-])=O
SMILES	CACTVS	3.370	Cc1onc(c2cccnc2Cl)c1C(=O)N3CCN(CC3)c4ccc(cc4Cl)[N+]([O-])=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.2	Cc1c(c(no1)c2cccnc2Cl)C(=O)N3CCN(CC3)c4ccc(cc4Cl)[N+](=O)[O-]
SMILES	OpenEye OEToolkits	1.7.2	Cc1c(c(no1)c2cccnc2Cl)C(=O)N3CCN(CC3)c4ccc(cc4Cl)[N+](=O)[O-]

227111

數據於2024-11-06公開中

PDB statistics

PDBj update info

Contact PDBj

numon