BGW

1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidine-4-carboxylic acid

Created:	2017-10-04
Last modified:	2017-12-13

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1 entries where BGW is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	46
Chiral Atom Count	0
Bond Count	49
Aromatic Bond Count	16

2D diagram of BGW

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Chemical Component Summary
Name	1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidine-4-carboxylic acid
Systematic Name (OpenEye OEToolkits)	1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidine-4-carboxylic acid
Formula	C₂₀ H₂₀ N₂ O₃ S
Molecular Weight	368.449
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	OC(=O)C1CCN(CC1)Cc2ccc(Oc3sc4ccccc4n3)cc2
SMILES	OpenEye OEToolkits	2.0.6	c1ccc2c(c1)nc(s2)Oc3ccc(cc3)CN4CCC(CC4)C(=O)O
Canonical SMILES	CACTVS	3.385	OC(=O)C1CCN(CC1)Cc2ccc(Oc3sc4ccccc4n3)cc2
Canonical SMILES	OpenEye OEToolkits	2.0.6	c1ccc2c(c1)nc(s2)Oc3ccc(cc3)CN4CCC(CC4)C(=O)O
InChI	InChI	1.03	InChI=1S/C20H20N2O3S/c23-19(24)15-9-11-22(12-10-15)13-14-5-7-16(8-6-14)25-20-21-17-3-1-2-4-18(17)26-20/h1-8,15H,9-13H2,(H,23,24)
InChIKey	InChI	1.03	BUZBVOKDNAZIIM-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL481280
PubChem	11245596
ChEMBL	CHEMBL481280

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