Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

2E2 : Summary

Code

2E2

One-letter code

X

Molecule name

1-{3,5-O-[(4-carboxyphenyl)(phosphono)methylidene]-2-deoxy-beta-D-threo-pentofuranosyl}-5-methylpyrimidine-2,4(1H,3H)-dione

Systematic names

ProgramVersionName
ACDLabs 12.01 1-{3,5-O-[(4-carboxyphenyl)(phosphono)methylidene]-2-deoxy-beta-D-threo-pentofuranosyl}-5-methylpyrimidine-2,4(1H,3H)-dione
OpenEye OEToolkits 1.7.6 4-[(2R,4aR,6R,7aR)-6-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-2-phosphono-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-2-yl]benzoic acid

Formula

C18 H19 N2 O10 P

Formal charge

0

Molecular weight

454.325 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c1ccc(cc1)C3(OCC4OC(N2C=C(C(=O)NC2=O)C)CC4O3)P(=O)(O)O
SMILES CACTVS 3.385 CC1=CN([CH]2C[CH]3O[C](OC[CH]3O2)(c4ccc(cc4)C(O)=O)[P](O)(O)=O)C(=O)NC1=O
SMILES OpenEye OEToolkits 1.7.6 CC1=CN(C(=O)NC1=O)C2CC3C(O2)COC(O3)(c4ccc(cc4)C(=O)O)P(=O)(O)O
Canonical SMILES CACTVS 3.385 CC1=CN([C@H]2C[C@H]3O[C@](OC[C@H]3O2)(c4ccc(cc4)C(O)=O)[P](O)(O)=O)C(=O)NC1=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]3[C@H](O2)CO[C@@](O3)(c4ccc(cc4)C(=O)O)P(=O)(O)O

IUPAC InChI

InChI=1S/C18H19N2O10P/c1-9-7-20(17(24)19-15(9)21)14-6-12-13(29-14)8-28-18(30-12,31(25,26)27)11-4-2-10(3-5-11)16(22)23/h2-5,7,12-14H,6,8H2,1H3,(H,22,23)(H,19,21,24)(H2,25,26,27)/t12-,13-,14-,18-/m1/s1

IUPAC InChI key

FUFYAXRWQXEVGS-UHQDVWGKSA-N
2E2

wwPDB Information

Atom count

50 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-09-26

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned