Chemical Components in the PDB

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2XB : Summary

Code

2XB

One-letter code

X

Molecule name

N-{4-[(2-amino-4-hydroxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl}-L-glutamic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{4-[(2-amino-4-hydroxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl}-L-glutamic acid
OpenEye OEToolkits 1.7.6 (2S)-2-[[4-[(2-azanyl-4-oxidanyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]phenyl]carbonylamino]pentanedioic acid

Formula

C19 H19 N5 O6

Formal charge

0

Molecular weight

413.384 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(NC(=O)c1ccc(cc1)Cc3c2c(nc(nc2O)N)nc3)CCC(=O)O
SMILES CACTVS 3.385 Nc1nc(O)c2c(Cc3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)c[nH]c2n1
SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1Cc2c[nH]c3c2c(nc(n3)N)O)C(=O)NC(CCC(=O)O)C(=O)O
Canonical SMILES CACTVS 3.385 Nc1nc(O)c2c(Cc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c[nH]c2n1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1Cc2c[nH]c3c2c(nc(n3)N)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O

IUPAC InChI

InChI=1S/C19H19N5O6/c20-19-23-15-14(17(28)24-19)11(8-21-15)7-9-1-3-10(4-2-9)16(27)22-12(18(29)30)5-6-13(25)26/h1-4,8,12H,5-7H2,(H,22,27)(H,25,26)(H,29,30)(H4,20,21,23,24,28)/t12-/m0/s1

IUPAC InChI key

VDHBMZRBPMTLGE-LBPRGKRZSA-N
2XB

wwPDB Information

Atom count

49 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-08-15

Last modified at

2014-10-10

Status

Released

Obsoleted

Not Assigned