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Summary Geometry Related PDB entries

N5X

Summary

Name:	3-[(4-chlorophenyl)carbonylamino]-4-[4-(2,5-dimethylphenyl)piperazin-1-yl]benzoic acid
Formula:	C26 H26 Cl N3 O3
Formal charge:	0
Formula weight:	463.956 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	3-[(4-chlorophenyl)carbonylamino]-4-[4-(2,5-dimethylphenyl)piperazin-1-yl]benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C26H26ClN3O3/c1-17-3-4-18(2)24(15-17)30-13-11-29(12-14-30)23-10-7-20(26(32)33)16-22(23)28-25(31)19-5-8-21(27)9-6-19/h3-10,15-16H,11-14H2,1-2H3,(H,28,31)(H,32,33)
InChIKey	InChI	1.06	BQXRGKXBCYCKLD-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ccc(C)c(c1)N2CCN(CC2)c3ccc(cc3NC(=O)c4ccc(Cl)cc4)C(O)=O
SMILES	CACTVS	3.385	Cc1ccc(C)c(c1)N2CCN(CC2)c3ccc(cc3NC(=O)c4ccc(Cl)cc4)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1ccc(c(c1)N2CCN(CC2)c3ccc(cc3NC(=O)c4ccc(cc4)Cl)C(=O)O)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc(c(c1)N2CCN(CC2)c3ccc(cc3NC(=O)c4ccc(cc4)Cl)C(=O)O)C

227344

數據於2024-11-13公開中

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