B63

4-{[2-(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)ethyl]amino}benzoic acid

Created:	2009-04-24
Last modified:	2011-06-04

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1 entries where B63 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	40
Chiral Atom Count	0
Bond Count	42
Aromatic Bond Count	6

2D diagram of B63

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Chemical Component Summary
Name	4-{[2-(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)ethyl]amino}benzoic acid
Systematic Name (OpenEye OEToolkits)	4-[2-(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)ethylamino]benzoic acid
Formula	C₁₅ H₁₆ N₆ O₃
Molecular Weight	328.326
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)c1ccc(cc1)NCCC2=NC=3C(=O)NC(=NC=3NC2)N
SMILES	CACTVS	3.341	NC1=NC2=C(N=C(CCNc3ccc(cc3)C(O)=O)CN2)C(=O)N1
SMILES	OpenEye OEToolkits	1.5.0	c1cc(ccc1C(=O)O)NCCC2=NC3=C(NC2)N=C(NC3=O)N
Canonical SMILES	CACTVS	3.341	NC1=NC2=C(N=C(CCNc3ccc(cc3)C(O)=O)CN2)C(=O)N1
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1cc(ccc1C(=O)O)NCCC2=NC3=C(NC2)N=C(NC3=O)N
InChI	InChI	1.03	InChI=1S/C15H16N6O3/c16-15-20-12-11(13(22)21-15)19-10(7-18-12)5-6-17-9-3-1-8(2-4-9)14(23)24/h1-4,17H,5-7H2,(H,23,24)(H4,16,18,20,21,22)
InChIKey	InChI	1.03	KCMJLKPNBXLNNJ-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	135431989, 267653
ChEMBL	CHEMBL566065

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