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Summary Geometry Related PDB entries

596

Summary

Name:	(2Z)-2-(1H-indazol-3-ylmethylidene)-6-methoxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3(2H)-one
Formula:	C22 H22 N4 O3
Formal charge:	0
Formula weight:	390.435 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2Z)-2-(1H-indazol-3-ylmethylidene)-6-methoxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3(2H)-one
OpenEye OEToolkits	1.7.6	(2Z)-2-(1H-indazol-3-ylmethylidene)-6-methoxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1c4ccc(OC)c(c4O/C1=C\c3nnc2ccccc23)CN5CCNCC5
InChI	InChI	1.03	InChI=1S/C22H22N4O3/c1-28-19-7-6-15-21(27)20(12-18-14-4-2-3-5-17(14)24-25-18)29-22(15)16(19)13-26-10-8-23-9-11-26/h2-7,12,23H,8-11,13H2,1H3,(H,24,25)/b20-12-
InChIKey	InChI	1.03	HZMQZYRYZGLOKJ-NDENLUEZSA-N
SMILES_CANONICAL	CACTVS	3.370	COc1ccc2C(=O)C(/Oc2c1CN3CCNCC3)=C/c4n[nH]c5ccccc45
SMILES	CACTVS	3.370	COc1ccc2C(=O)C(Oc2c1CN3CCNCC3)=Cc4n[nH]c5ccccc45
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	COc1ccc2c(c1CN3CCNCC3)O/C(=C\c4c5ccccc5[nH]n4)/C2=O
SMILES	OpenEye OEToolkits	1.7.6	COc1ccc2c(c1CN3CCNCC3)OC(=Cc4c5ccccc5[nH]n4)C2=O

225946

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