5V3

8-[[(phenylmethyl)amino]methyl]-1~{H}-pyrido[3,4-d]pyrimidin-4-one

Created:	2015-12-04
Last modified:	2015-12-29

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1 entries where 5V3 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	34
Chiral Atom Count	0
Bond Count	36
Aromatic Bond Count	12

2D diagram of 5V3

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Chemical Component Summary
Name	8-[[(phenylmethyl)amino]methyl]-1~{H}-pyrido[3,4-d]pyrimidin-4-one
Systematic Name (OpenEye OEToolkits)	8-[[(phenylmethyl)amino]methyl]-1~{H}-pyrido[3,4-d]pyrimidin-4-one
Formula	C₁₅ H₁₄ N₄ O
Molecular Weight	266.298
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	O=C1N=CNc2c(CNCc3ccccc3)nccc12
SMILES	OpenEye OEToolkits	2.0.4	c1ccc(cc1)CNCc2c3c(ccn2)C(=O)N=CN3
Canonical SMILES	CACTVS	3.385	O=C1N=CNc2c(CNCc3ccccc3)nccc12
Canonical SMILES	OpenEye OEToolkits	2.0.4	c1ccc(cc1)CNCc2c3c(ccn2)C(=O)N=CN3
InChI	InChI	1.03	InChI=1S/C15H14N4O/c20-15-12-6-7-17-13(14(12)18-10-19-15)9-16-8-11-4-2-1-3-5-11/h1-7,10,16H,8-9H2,(H,18,19,20)
InChIKey	InChI	1.03	YIEUEKVBIVGYSC-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL3775615
PubChem	135567116, 102515542
ChEMBL	CHEMBL3775615

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