8GU

(2Z)-6-methoxy-7-(piperazin-1-ylmethyl)-2-(1H-pyrrolo[3,2-b]pyridin-3-ylmethylidene)-1-benzofuran-3-one

Created:	2017-07-06
Last modified:	2017-12-13

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1 entries where 8GU is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	51
Chiral Atom Count	0
Bond Count	55
Aromatic Bond Count	16

2D diagram of 8GU

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Chemical Component Summary
Name	(2Z)-6-methoxy-7-(piperazin-1-ylmethyl)-2-(1H-pyrrolo[3,2-b]pyridin-3-ylmethylidene)-1-benzofuran-3-one
Systematic Name (OpenEye OEToolkits)	(2~{Z})-6-methoxy-7-(piperazin-1-ylmethyl)-2-(1~{H}-pyrrolo[3,2-b]pyridin-3-ylmethylidene)-1-benzofuran-3-one
Formula	C₂₂ H₂₂ N₄ O₃
Molecular Weight	390.435
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	COc1ccc2C(=O)C(Oc2c1CN3CCNCC3)=Cc4c[nH]c5cccnc45
SMILES	OpenEye OEToolkits	2.0.6	COc1ccc2c(c1CN3CCNCC3)OC(=Cc4c[nH]c5c4nccc5)C2=O
Canonical SMILES	CACTVS	3.385	COc1ccc2C(=O)/C(Oc2c1CN3CCNCC3)=C/c4c[nH]c5cccnc45
Canonical SMILES	OpenEye OEToolkits	2.0.6	COc1ccc2c(c1CN3CCNCC3)O/C(=C\c4c[nH]c5c4nccc5)/C2=O
InChI	InChI	1.03	InChI=1S/C22H22N4O3/c1-28-18-5-4-15-21(27)19(11-14-12-25-17-3-2-6-24-20(14)17)29-22(15)16(18)13-26-9-7-23-8-10-26/h2-6,11-12,23,25H,7-10,13H2,1H3/b19-11-
InChIKey	InChI	1.03	SNFXRDPAATZIPK-ODLFYWEKSA-N

Related Resource References

Resource Name	Reference
PubChem	60155702
ChEMBL	CHEMBL2147770

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