Chemical Components in the PDB

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22D : Summary

Code

22D

One-letter code

X

Molecule name

4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoic acid
OpenEye OEToolkits 1.7.6 4-[(2-azanyl-4-oxidanylidene-3H-pteridin-6-yl)methylamino]benzoic acid

Formula

C14 H12 N6 O3

Formal charge

0

Molecular weight

312.283 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c1ccc(cc1)NCc3nc2c(N=C(N)NC2=O)nc3
SMILES CACTVS 3.385 NC1=Nc2ncc(CNc3ccc(cc3)C(O)=O)nc2C(=O)N1
SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1C(=O)O)NCc2cnc3c(n2)C(=O)NC(=N3)N
Canonical SMILES CACTVS 3.385 NC1=Nc2ncc(CNc3ccc(cc3)C(O)=O)nc2C(=O)N1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1C(=O)O)NCc2cnc3c(n2)C(=O)NC(=N3)N

IUPAC InChI

InChI=1S/C14H12N6O3/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/h1-4,6,16H,5H2,(H,22,23)(H3,15,17,19,20,21)

IUPAC InChI key

JOAQINSXLLMRCV-UHFFFAOYSA-N
22D

wwPDB Information

Atom count

35 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-08-22

Last modified at

2020-04-03

Status

Released

Obsoleted

Not Assigned