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Summary Geometry Related PDB entries

LGH

Summary

Name:	[4-(2-chloro-4-nitrophenyl)piperazin-1-yl][3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]methanone
Formula:	C22 H21 Cl N4 O5
Formal charge:	0
Formula weight:	456.879 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	[4-(2-chloro-4-nitrophenyl)piperazin-1-yl][3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]methanone
OpenEye OEToolkits	1.7.2	[4-(2-chloranyl-4-nitro-phenyl)piperazin-1-yl]-[3-(2-methoxyphenyl)-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(OC)cccc2)C)CC4
SMILES_CANONICAL	CACTVS	3.370	COc1ccccc1c2noc(C)c2C(=O)N3CCN(CC3)c4ccc(cc4Cl)[N+]([O-])=O
SMILES	CACTVS	3.370	COc1ccccc1c2noc(C)c2C(=O)N3CCN(CC3)c4ccc(cc4Cl)[N+]([O-])=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.2	Cc1c(c(no1)c2ccccc2OC)C(=O)N3CCN(CC3)c4ccc(cc4Cl)[N+](=O)[O-]
SMILES	OpenEye OEToolkits	1.7.2	Cc1c(c(no1)c2ccccc2OC)C(=O)N3CCN(CC3)c4ccc(cc4Cl)[N+](=O)[O-]
InChI	InChI	1.03	InChI=1S/C22H21ClN4O5/c1-14-20(21(24-32-14)16-5-3-4-6-19(16)31-2)22(28)26-11-9-25(10-12-26)18-8-7-15(27(29)30)13-17(18)23/h3-8,13H,9-12H2,1-2H3
InChIKey	InChI	1.03	OQYUKAFYGKRXTK-UHFFFAOYSA-N

223532

건을2024-08-07부터공개중

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