Chemical Components in the PDB

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78H : Summary

Code

78H

One-letter code

X

Molecule name

7,8-DIHYDROPTEROATE

Systematic names

ProgramVersionName
ACDLabs 12.01 4-{[(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)methyl]amino}benzoic acid
OpenEye OEToolkits 1.7.0 4-[(2-azanyl-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]benzoic acid

Formula

C14 H14 N6 O3

Formal charge

0

Molecular weight

314.299 Da

SMILES

TypeProgramVersionDescriptor
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

IUPAC InChI

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)

IUPAC InChI key

WBFYVDCHGVNRBH-UHFFFAOYSA-N

Is part of

29D , 29C
78H

wwPDB Information

Atom count

37 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-01-17

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned