PW8

4-[(5-bromanylisoquinolin-3-yl)amino]-4-oxidanylidene-butanoic acid

Created:	2020-04-29
Last modified:	2020-12-30

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1 entries where PW8 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	30
Chiral Atom Count	0
Bond Count	31
Aromatic Bond Count	11

2D diagram of PW8

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Chemical Component Summary
Name	4-[(5-bromanylisoquinolin-3-yl)amino]-4-oxidanylidene-butanoic acid
Systematic Name (OpenEye OEToolkits)	4-[(5-bromanylisoquinolin-3-yl)amino]-4-oxidanylidene-butanoic acid
Formula	C₁₃ H₁₁ Br N₂ O₃
Molecular Weight	323.142
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	OC(=O)CCC(=O)Nc1cc2c(Br)cccc2cn1
SMILES	OpenEye OEToolkits	2.0.7	c1cc2cnc(cc2c(c1)Br)NC(=O)CCC(=O)O
Canonical SMILES	CACTVS	3.385	OC(=O)CCC(=O)Nc1cc2c(Br)cccc2cn1
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cc2cnc(cc2c(c1)Br)NC(=O)CCC(=O)O
InChI	InChI	1.03	InChI=1S/C13H11BrN2O3/c14-10-3-1-2-8-7-15-11(6-9(8)10)16-12(17)4-5-13(18)19/h1-3,6-7H,4-5H2,(H,18,19)(H,15,16,17)
InChIKey	InChI	1.03	AJBZFYAXPKNJJI-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	155289299

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