5V1

2-[[(phenylmethyl)amino]methyl]pyridine-4-carboxylic acid

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

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1 entries where 5V1 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	32
Chiral Atom Count	0
Bond Count	33
Aromatic Bond Count	12

2D diagram of 5V1

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Chemical Component Summary
Name	2-[[(phenylmethyl)amino]methyl]pyridine-4-carboxylic acid
Systematic Name (OpenEye OEToolkits)	2-[[(phenylmethyl)amino]methyl]pyridine-4-carboxylic acid
Formula	C₁₄ H₁₄ N₂ O₂
Molecular Weight	242.273
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	OC(=O)c1ccnc(CNCc2ccccc2)c1
SMILES	OpenEye OEToolkits	2.0.4	c1ccc(cc1)CNCc2cc(ccn2)C(=O)O
Canonical SMILES	CACTVS	3.385	OC(=O)c1ccnc(CNCc2ccccc2)c1
Canonical SMILES	OpenEye OEToolkits	2.0.4	c1ccc(cc1)CNCc2cc(ccn2)C(=O)O
InChI	InChI	1.03	InChI=1S/C14H14N2O2/c17-14(18)12-6-7-16-13(8-12)10-15-9-11-4-2-1-3-5-11/h1-8,15H,9-10H2,(H,17,18)
InChIKey	InChI	1.03	IBSVWTKUXPGZFI-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	84153874
ChEMBL	CHEMBL3775995

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