5XS

methyl 3-(7~{H}-purin-6-ylcarbamoyl)benzoate

Created:	2015-12-24
Last modified:	2017-01-11

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1 entries where 5XS is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	33
Chiral Atom Count	0
Bond Count	35
Aromatic Bond Count	16

2D diagram of 5XS

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Chemical Component Summary
Name	methyl 3-(7~{H}-purin-6-ylcarbamoyl)benzoate
Systematic Name (OpenEye OEToolkits)	methyl 3-(7~{H}-purin-6-ylcarbamoyl)benzoate
Formula	C₁₄ H₁₁ N₅ O₃
Molecular Weight	297.269
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	COC(=O)c1cccc(c1)C(=O)Nc2ncnc3nc[nH]c23
SMILES	OpenEye OEToolkits	2.0.4	COC(=O)c1cccc(c1)C(=O)Nc2c3c(nc[nH]3)ncn2
Canonical SMILES	CACTVS	3.385	COC(=O)c1cccc(c1)C(=O)Nc2ncnc3nc[nH]c23
Canonical SMILES	OpenEye OEToolkits	2.0.4	COC(=O)c1cccc(c1)C(=O)Nc2c3c(nc[nH]3)ncn2
InChI	InChI	1.03	InChI=1S/C14H11N5O3/c1-22-14(21)9-4-2-3-8(5-9)13(20)19-12-10-11(16-6-15-10)17-7-18-12/h2-7H,1H3,(H2,15,16,17,18,19,20)
InChIKey	InChI	1.03	NEJKFBOKJSVKCS-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	123132879
ChEMBL	CHEMBL4210917

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