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Summary Geometry Related PDB entries

C8G

Summary

Name:	1-[3-(4-{[(4,5-dichloro-2-hydroxyphenyl)amino]acetyl}piperazin-1-yl)azetidin-1-yl]propan-1-one
Formula:	C18 H24 Cl2 N4 O3
Formal charge:	0
Formula weight:	415.314 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-[3-(4-{[(4,5-dichloro-2-hydroxyphenyl)amino]acetyl}piperazin-1-yl)azetidin-1-yl]propan-1-one
OpenEye OEToolkits	2.0.6	1-[3-[4-[2-[[4,5-bis(chloranyl)-2-oxidanyl-phenyl]amino]ethanoyl]piperazin-1-yl]azetidin-1-yl]propan-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(N1CC(C1)N3CCN(C(CNc2c(cc(c(c2)Cl)Cl)O)=O)CC3)CC
InChI	InChI	1.03	InChI=1S/C18H24Cl2N4O3/c1-2-17(26)24-10-12(11-24)22-3-5-23(6-4-22)18(27)9-21-15-7-13(19)14(20)8-16(15)25/h7-8,12,21,25H,2-6,9-11H2,1H3
InChIKey	InChI	1.03	JZGAPYVXPKOQIL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCC(=O)N1CC(C1)N2CCN(CC2)C(=O)CNc3cc(Cl)c(Cl)cc3O
SMILES	CACTVS	3.385	CCC(=O)N1CC(C1)N2CCN(CC2)C(=O)CNc3cc(Cl)c(Cl)cc3O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CCC(=O)N1CC(C1)N2CCN(CC2)C(=O)CNc3cc(c(cc3O)Cl)Cl
SMILES	OpenEye OEToolkits	2.0.6	CCC(=O)N1CC(C1)N2CCN(CC2)C(=O)CNc3cc(c(cc3O)Cl)Cl

227111

數據於2024-11-06公開中

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