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Summary Geometry Related PDB entries

9WP

Summary

Name:	4-[(azepan-1-yl)methyl]-5-hydroxy-2-methyl-N-[4-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxamide
Formula:	C24 H25 F3 N2 O3
Formal charge:	0
Formula weight:	446.462 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-[(azepan-1-yl)methyl]-5-hydroxy-2-methyl-N-[4-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxamide
OpenEye OEToolkits	2.0.6	4-(azepan-1-ylmethyl)-2-methyl-5-oxidanyl-~{N}-[4-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1cc(O)c(c2c(c(oc12)C)C(Nc3ccc(cc3)C(F)(F)F)=O)CN4CCCCCC4
InChI	InChI	1.03	InChI=1S/C24H25F3N2O3/c1-15-21(23(31)28-17-8-6-16(7-9-17)24(25,26)27)22-18(19(30)10-11-20(22)32-15)14-29-12-4-2-3-5-13-29/h6-11,30H,2-5,12-14H2,1H3,(H,28,31)
InChIKey	InChI	1.03	CCAKHVBCBLIIEV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1oc2ccc(O)c(CN3CCCCCC3)c2c1C(=O)Nc4ccc(cc4)C(F)(F)F
SMILES	CACTVS	3.385	Cc1oc2ccc(O)c(CN3CCCCCC3)c2c1C(=O)Nc4ccc(cc4)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1c(c2c(o1)ccc(c2CN3CCCCCC3)O)C(=O)Nc4ccc(cc4)C(F)(F)F
SMILES	OpenEye OEToolkits	2.0.6	Cc1c(c2c(o1)ccc(c2CN3CCCCCC3)O)C(=O)Nc4ccc(cc4)C(F)(F)F

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