Chemical Components in the PDB

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1XL : Summary

Code

1XL

One-letter code

X

Molecule name

1-deoxy-1-[6-(hydroxymethyl)-2,4-dioxo-3,4-dihydropteridin-8(2H)-yl]-D-arabinitol

Systematic names

ProgramVersionName
ACDLabs 12.01 1-deoxy-1-[6-(hydroxymethyl)-2,4-dioxo-3,4-dihydropteridin-8(2H)-yl]-D-arabinitol
OpenEye OEToolkits 1.7.6 6-(hydroxymethyl)-8-[(2R,3S,4R)-2,3,4,5-tetrakis(oxidanyl)pentyl]pteridine-2,4-dione

Formula

C12 H16 N4 O7

Formal charge

0

Molecular weight

328.278 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1C2=NC(=CN(C2=NC(=O)N1)CC(O)C(O)C(O)CO)CO
SMILES CACTVS 3.385 OC[CH](O)[CH](O)[CH](O)CN1C=C(CO)N=C2C(=O)NC(=O)N=C12
SMILES OpenEye OEToolkits 1.7.6 C1=C(N=C2C(=O)NC(=O)N=C2N1CC(C(C(CO)O)O)O)CO
Canonical SMILES CACTVS 3.385 OC[C@@H](O)[C@@H](O)[C@H](O)CN1C=C(CO)N=C2C(=O)NC(=O)N=C12
Canonical SMILES OpenEye OEToolkits 1.7.6 C1=C(N=C2C(=O)NC(=O)N=C2N1C[C@H]([C@@H]([C@@H](CO)O)O)O)CO

IUPAC InChI

InChI=1S/C12H16N4O7/c17-3-5-1-16(2-6(19)9(21)7(20)4-18)10-8(13-5)11(22)15-12(23)14-10/h1,6-7,9,17-21H,2-4H2,(H,15,22,23)/t6-,7-,9+/m1/s1

IUPAC InChI key

RTNMDIMJQSRAGT-BHNWBGBOSA-N
1XL

wwPDB Information

Atom count

39 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-07-29

Last modified at

2013-10-11

Status

Released

Obsoleted

Not Assigned