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Summary Geometry Related PDB entries

8XP

Summary

Name:	5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
Formula:	C27 H25 F N2 O3
Formal charge:	0
Formula weight:	444.497 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
OpenEye OEToolkits	2.0.6	5-[3-(~{tert}-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-~{N}-methyl-1-benzofuran-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(cccc(C(NC(C)(C)C)=O)c1)c2cc4c(cc2)oc(c3ccc(cc3)F)c4C(NC)=O
InChI	InChI	1.03	InChI=1S/C27H25FN2O3/c1-27(2,3)30-25(31)19-7-5-6-17(14-19)18-10-13-22-21(15-18)23(26(32)29-4)24(33-22)16-8-11-20(28)12-9-16/h5-15H,1-4H3,(H,29,32)(H,30,31)
InChIKey	InChI	1.03	BTCDHBMCIQJLRL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CNC(=O)c1c(oc2ccc(cc12)c3cccc(c3)C(=O)NC(C)(C)C)c4ccc(F)cc4
SMILES	CACTVS	3.385	CNC(=O)c1c(oc2ccc(cc12)c3cccc(c3)C(=O)NC(C)(C)C)c4ccc(F)cc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CC(C)(C)NC(=O)c1cccc(c1)c2ccc3c(c2)c(c(o3)c4ccc(cc4)F)C(=O)NC
SMILES	OpenEye OEToolkits	2.0.6	CC(C)(C)NC(=O)c1cccc(c1)c2ccc3c(c2)c(c(o3)c4ccc(cc4)F)C(=O)NC

223166

数据于2024-07-31公开中

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