Chemical Components in the PDB

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OEA : Summary

Code

OEA

One-letter code

X

Molecule name

2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)-4-methoxybenzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)-4-methoxybenzoic acid
OpenEye OEToolkits 2.0.7 2-[[4-[(2-azanyl-4-oxidanylidene-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]phenyl]carbonylamino]-4-methoxy-benzoic acid

Formula

C22 H19 N5 O5

Formal charge

0

Molecular weight

433.417 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1cc(ccc1Cc3c2C(=O)NC(=Nc2nc3)N)C(Nc4cc(OC)ccc4C(O)=O)=O
SMILES CACTVS 3.385 COc1ccc(C(O)=O)c(NC(=O)c2ccc(Cc3c[nH]c4N=C(N)NC(=O)c34)cc2)c1
SMILES OpenEye OEToolkits 2.0.7 COc1ccc(c(c1)NC(=O)c2ccc(cc2)Cc3c[nH]c4c3C(=O)NC(=N4)N)C(=O)O
Canonical SMILES CACTVS 3.385 COc1ccc(C(O)=O)c(NC(=O)c2ccc(Cc3c[nH]c4N=C(N)NC(=O)c34)cc2)c1
Canonical SMILES OpenEye OEToolkits 2.0.7 COc1ccc(c(c1)NC(=O)c2ccc(cc2)Cc3c[nH]c4c3C(=O)NC(=N4)N)C(=O)O

IUPAC InChI

InChI=1S/C22H19N5O5/c1-32-14-6-7-15(21(30)31)16(9-14)25-19(28)12-4-2-11(3-5-12)8-13-10-24-18-17(13)20(29)27-22(23)26-18/h2-7,9-10H,8H2,1H3,(H,25,28)(H,30,31)(H4,23,24,26,27,29)

IUPAC InChI key

IXAPCYKVLYGBPQ-UHFFFAOYSA-N
OEA

wwPDB Information

Atom count

51 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-06-24

Last modified at

2019-09-27

Status

Released

Obsoleted

Not Assigned