78H

7,8-DIHYDROPTEROATE

Created:	2011-01-17
Last modified:	2011-06-04

Find Related PDB Entry
3 entries where 78H is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	37
Chiral Atom Count	0
Bond Count	39
Aromatic Bond Count	6

2D diagram of 78H

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	7,8-DIHYDROPTEROATE
Systematic Name (OpenEye OEToolkits)	4-[(2-azanyl-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]benzoic acid
Formula	C₁₄ H₁₄ N₆ O₃
Molecular Weight	314.299
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)c1ccc(cc1)NCC2=NC=3C(=O)NC(=NC=3NC2)N
SMILES	CACTVS	3.370	NC1=NC2=C(N=C(CNc3ccc(cc3)C(O)=O)CN2)C(=O)N1
SMILES	OpenEye OEToolkits	1.7.0	c1cc(ccc1C(=O)O)NCC2=NC3=C(NC2)N=C(NC3=O)N
Canonical SMILES	CACTVS	3.370	NC1=NC2=C(N=C(CNc3ccc(cc3)C(O)=O)CN2)C(=O)N1
Canonical SMILES	OpenEye OEToolkits	1.7.0	c1cc(ccc1C(=O)O)NCC2=NC3=C(NC2)N=C(NC3=O)N
InChI	InChI	1.03	InChI=1S/C14H14N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,16H,5-6H2,(H,22,23)(H4,15,17,19,20,21)
InChIKey	InChI	1.03	WBFYVDCHGVNRBH-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	135398662, 170, 5280384
ChEMBL	CHEMBL1614805
ChEBI	CHEBI:4581

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.