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Summary Geometry Related PDB entries

58W

Summary

Name:	N-(5-chloro-2,4-dihydroxyphenyl)-1-phenylcyclobutanecarboxamide
Formula:	C17 H16 Cl N O3
Formal charge:	0
Formula weight:	317.767 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-(5-chloro-2,4-dihydroxyphenyl)-1-phenylcyclobutanecarboxamide
OpenEye OEToolkits	1.9.2	N-[5-chloranyl-2,4-bis(oxidanyl)phenyl]-1-phenyl-cyclobutane-1-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c3c(C1(CCC1)C(=O)Nc2cc(Cl)c(O)cc2O)cccc3
InChI	InChI	1.03	InChI=1S/C17H16ClNO3/c18-12-9-13(15(21)10-14(12)20)19-16(22)17(7-4-8-17)11-5-2-1-3-6-11/h1-3,5-6,9-10,20-21H,4,7-8H2,(H,19,22)
InChIKey	InChI	1.03	BOHOWRMNYYPMPP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1cc(O)c(NC(=O)C2(CCC2)c3ccccc3)cc1Cl
SMILES	CACTVS	3.385	Oc1cc(O)c(NC(=O)C2(CCC2)c3ccccc3)cc1Cl
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1ccc(cc1)C2(CCC2)C(=O)Nc3cc(c(cc3O)O)Cl
SMILES	OpenEye OEToolkits	1.9.2	c1ccc(cc1)C2(CCC2)C(=O)Nc3cc(c(cc3O)O)Cl

227344

数据于2024-11-13公开中

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