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Summary Geometry Related PDB entries

Q18

Summary

Name:	(2Z)-7-(azepan-1-ylmethyl)-6-hydroxy-2-(1H-indol-3-ylmethylidene)-1-benzofuran-3(2H)-one
Formula:	C24 H24 N2 O3
Formal charge:	0
Formula weight:	388.459 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2Z)-7-(azepan-1-ylmethyl)-6-hydroxy-2-(1H-indol-3-ylmethylidene)-1-benzofuran-3(2H)-one
OpenEye OEToolkits	1.7.6	(2Z)-7-(azepan-1-ylmethyl)-2-(1H-indol-3-ylmethylidene)-6-oxidanyl-1-benzofuran-3-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1c4ccc(O)c(c4O/C1=C\c3c2ccccc2nc3)CN5CCCCCC5
InChI	InChI	1.03	InChI=1S/C24H24N2O3/c27-21-10-9-18-23(28)22(13-16-14-25-20-8-4-3-7-17(16)20)29-24(18)19(21)15-26-11-5-1-2-6-12-26/h3-4,7-10,13-14,25,27H,1-2,5-6,11-12,15H2/b22-13-
InChIKey	InChI	1.03	IARYZBOIUVHJGF-XKZIYDEJSA-N
SMILES_CANONICAL	CACTVS	3.370	Oc1ccc2C(=O)C(/Oc2c1CN3CCCCCC3)=C/c4c[nH]c5ccccc45
SMILES	CACTVS	3.370	Oc1ccc2C(=O)C(Oc2c1CN3CCCCCC3)=Cc4c[nH]c5ccccc45
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1ccc2c(c1)c(c[nH]2)/C=C\3/C(=O)c4ccc(c(c4O3)CN5CCCCCC5)O
SMILES	OpenEye OEToolkits	1.7.6	c1ccc2c(c1)c(c[nH]2)C=C3C(=O)c4ccc(c(c4O3)CN5CCCCCC5)O

222415

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