0BW

methyl 3-[(3-methoxybenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate

Created:	2011-11-28
Last modified:	2011-11-28

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1 entries where 0BW is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	53
Chiral Atom Count	0
Bond Count	55
Aromatic Bond Count	12

2D diagram of 0BW

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Chemical Component Summary
Name	methyl 3-[(3-methoxybenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate
Systematic Name (OpenEye OEToolkits)	methyl 3-[(3-methoxyphenyl)carbonylamino]-4-(4-methylpiperazin-1-yl)benzoate
Formula	C₂₁ H₂₅ N₃ O₄
Molecular Weight	383.441
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(OC)c2ccc(c(NC(=O)c1cccc(OC)c1)c2)N3CCN(C)CC3
SMILES	CACTVS	3.370	COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)c3cccc(OC)c3)c1
SMILES	OpenEye OEToolkits	1.7.6	CN1CCN(CC1)c2ccc(cc2NC(=O)c3cccc(c3)OC)C(=O)OC
Canonical SMILES	CACTVS	3.370	COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)c3cccc(OC)c3)c1
Canonical SMILES	OpenEye OEToolkits	1.7.6	CN1CCN(CC1)c2ccc(cc2NC(=O)c3cccc(c3)OC)C(=O)OC
InChI	InChI	1.03	InChI=1S/C21H25N3O4/c1-23-9-11-24(12-10-23)19-8-7-16(21(26)28-3)14-18(19)22-20(25)15-5-4-6-17(13-15)27-2/h4-8,13-14H,9-12H2,1-3H3,(H,22,25)
InChIKey	InChI	1.03	ZPLBXOVTSNRBFB-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	6457069
ChEMBL	CHEMBL3906778

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