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Summary Geometry Related PDB entries

L08

Summary

Name:	1-ACETYL-4-(4-{4-[(2-ETHOXYPHENYL)THIO]-3-NITROPHENYL}PYRIDIN-2-YL)PIPERAZINE
Formula:	C25 H26 N4 O4 S
Formal charge:	0
Formula weight:	478.563 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	1-acetyl-4-(4-{4-[(2-ethoxyphenyl)sulfanyl]-3-nitrophenyl}pyridin-2-yl)piperazine
OpenEye OEToolkits	1.5.0	1-[4-[4-[4-(2-ethoxyphenyl)sulfanyl-3-nitro-phenyl]pyridin-2-yl]piperazin-1-yl]ethanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	[O-][N+](=O)c2c(Sc1ccccc1OCC)ccc(c2)c3cc(ncc3)N4CCN(C(=O)C)CC4
SMILES_CANONICAL	CACTVS	3.341	CCOc1ccccc1Sc2ccc(cc2[N+]([O-])=O)c3ccnc(c3)N4CCN(CC4)C(C)=O
SMILES	CACTVS	3.341	CCOc1ccccc1Sc2ccc(cc2[N+]([O-])=O)c3ccnc(c3)N4CCN(CC4)C(C)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CCOc1ccccc1Sc2ccc(cc2[N+](=O)[O-])c3ccnc(c3)N4CCN(CC4)C(=O)C
SMILES	OpenEye OEToolkits	1.5.0	CCOc1ccccc1Sc2ccc(cc2[N+](=O)[O-])c3ccnc(c3)N4CCN(CC4)C(=O)C
InChI	InChI	1.03	InChI=1S/C25H26N4O4S/c1-3-33-22-6-4-5-7-24(22)34-23-9-8-19(16-21(23)29(31)32)20-10-11-26-25(17-20)28-14-12-27(13-15-28)18(2)30/h4-11,16-17H,3,12-15H2,1-2H3
InChIKey	InChI	1.03	GKGJFUXSTSUKPB-UHFFFAOYSA-N

226707

数据于2024-10-30公开中

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