Chemical Components in the PDB

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719 : Summary

Code

719

One-letter code

X

Molecule name

N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-hydroxyethylamino)purin-9-yl]oxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-dihydroxy-benzamide

Systematic names

ProgramVersionName
ACDLabs 10.04 N-(2-hydroxyethyl)-9-[(5E)-5,6,7-trideoxy-7-{[(4'-fluoro-4,5-dihydroxybiphenyl-3-yl)carbonyl]amino}-beta-D-ribo-hept-5-enofuranosyl]-9H-purin-6-amine
OpenEye OEToolkits 1.5.0 N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-hydroxyethylamino)purin-9-yl]oxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-dihydroxy-benzamide

Formula

C27 H27 F N6 O7

Formal charge

0

Molecular weight

566.538 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Fc1ccc(cc1)c2cc(c(O)c(O)c2)C(=O)NC/C=C/C5OC(n4cnc3c(ncnc34)NCCO)C(O)C5O
SMILES CACTVS 3.341 OCCNc1ncnc2n(cnc12)[CH]3O[CH](C=CCNC(=O)c4cc(cc(O)c4O)c5ccc(F)cc5)[CH](O)[CH]3O
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1c2cc(c(c(c2)O)O)C(=O)NCC=CC3C(C(C(O3)n4cnc5c4ncnc5NCCO)O)O)F
Canonical SMILES CACTVS 3.341 OCCNc1ncnc2n(cnc12)[C@@H]3O[C@H](\C=C\CNC(=O)c4cc(cc(O)c4O)c5ccc(F)cc5)[C@@H](O)[C@H]3O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1c2cc(c(c(c2)O)O)C(=O)NC\C=C\[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5NCCO)O)O)F

IUPAC InChI

InChI=1S/C27H27FN6O7/c28-16-5-3-14(4-6-16)15-10-17(21(37)18(36)11-15)26(40)30-7-1-2-19-22(38)23(39)27(41-19)34-13-33-20-24(29-8-9-35)31-12-32-25(20)34/h1-6,10-13,19,22-23,27,35-39H,7-9H2,(H,30,40)(H,29,31,32)/b2-1+/t19-,22-,23-,27-/m1/s1

IUPAC InChI key

HBNVZKRROMJMCF-RBUFWCAOSA-N
719

wwPDB Information

Atom count

68 (41 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-06-22

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned