HJK

2-[3-(2-azanyl-9~{H}-purin-6-yl)phenyl]ethanoic acid

Created:	2018-12-10
Last modified:	2019-03-20

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1 entries where HJK is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	31
Chiral Atom Count	0
Bond Count	33
Aromatic Bond Count	16

2D diagram of HJK

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Chemical Component Summary
Name	2-[3-(2-azanyl-9~{H}-purin-6-yl)phenyl]ethanoic acid
Systematic Name (OpenEye OEToolkits)	2-[3-(2-azanyl-9~{H}-purin-6-yl)phenyl]ethanoic acid
Formula	C₁₃ H₁₁ N₅ O₂
Molecular Weight	269.259
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	Nc1nc2[nH]cnc2c(n1)c3cccc(CC(O)=O)c3
SMILES	OpenEye OEToolkits	2.0.6	c1cc(cc(c1)c2c3c([nH]cn3)nc(n2)N)CC(=O)O
Canonical SMILES	CACTVS	3.385	Nc1nc2[nH]cnc2c(n1)c3cccc(CC(O)=O)c3
Canonical SMILES	OpenEye OEToolkits	2.0.6	c1cc(cc(c1)c2c3c([nH]cn3)nc(n2)N)CC(=O)O
InChI	InChI	1.03	InChI=1S/C13H11N5O2/c14-13-17-10(11-12(18-13)16-6-15-11)8-3-1-2-7(4-8)5-9(19)20/h1-4,6H,5H2,(H,19,20)(H3,14,15,16,17,18)
InChIKey	InChI	1.03	XIKUCJUOFVMZHJ-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	137552068

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