Chemical Components in the PDB

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03O : Summary

Code

03O

One-letter code

X

Molecule name

4-({[(6S)-2-amino-5-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoic acid

Synonyms

5-methyl tetrahydropteroic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 4-({[(6S)-2-amino-5-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoic acid
OpenEye OEToolkits 1.7.2 4-[[(6S)-2-azanyl-5-methyl-4-oxidanylidene-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoic acid

Formula

C15 H18 N6 O3

Formal charge

0

Molecular weight

330.342 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c1ccc(cc1)NCC2N(C=3C(=O)NC(=NC=3NC2)N)C
SMILES CACTVS 3.370 CN1[CH](CNc2ccc(cc2)C(O)=O)CNC3=C1C(=O)NC(=N3)N
SMILES OpenEye OEToolkits 1.7.2 CN1C(CNC2=C1C(=O)NC(=N2)N)CNc3ccc(cc3)C(=O)O
Canonical SMILES CACTVS 3.370 CN1[C@@H](CNc2ccc(cc2)C(O)=O)CNC3=C1C(=O)NC(=N3)N
Canonical SMILES OpenEye OEToolkits 1.7.2 CN1[C@H](CNC2=C1C(=O)NC(=N2)N)CNc3ccc(cc3)C(=O)O

IUPAC InChI

InChI=1S/C15H18N6O3/c1-21-10(6-17-9-4-2-8(3-5-9)14(23)24)7-18-12-11(21)13(22)20-15(16)19-12/h2-5,10,17H,6-7H2,1H3,(H,23,24)(H4,16,18,19,20,22)/t10-/m0/s1

IUPAC InChI key

OCWWMSJBVHBZEF-JTQLQIEISA-N
03O

wwPDB Information

Atom count

42 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-11-04

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned