Chemical Components in the PDB

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LU1 : Summary

Code

LU1

One-letter code

X

Molecule name

4'-fluoro-4,5-dihydroxy-N-{(2E)-3-[(2S,4R,5R)-4-hydroxy-5-(6-methyl-9H-purin-9-yl)tetrahydrofuran-2-yl]prop-2-en-1-yl}biphenyl-3-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4'-fluoro-4,5-dihydroxy-N-{(2E)-3-[(2S,4R,5R)-4-hydroxy-5-(6-methyl-9H-purin-9-yl)tetrahydrofuran-2-yl]prop-2-en-1-yl}biphenyl-3-carboxamide
OpenEye OEToolkits 1.7.2 5-(4-fluorophenyl)-N-[(E)-3-[(2S,4R,5R)-5-(6-methylpurin-9-yl)-4-oxidanyl-oxolan-2-yl]prop-2-enyl]-2,3-bis(oxidanyl)benzamide

Formula

C26 H24 F N5 O5

Formal charge

0

Molecular weight

505.498 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc1ccc(cc1)c2cc(c(O)c(O)c2)C(=O)NC/C=C/C5OC(n4cnc3c(ncnc34)C)C(O)C5
SMILES CACTVS 3.370 Cc1ncnc2n(cnc12)[CH]3O[CH](C[CH]3O)C=CCNC(=O)c4cc(cc(O)c4O)c5ccc(F)cc5
SMILES OpenEye OEToolkits 1.7.2 Cc1c2c(ncn1)n(cn2)C3C(CC(O3)C=CCNC(=O)c4cc(cc(c4O)O)c5ccc(cc5)F)O
Canonical SMILES CACTVS 3.370 Cc1ncnc2n(cnc12)[C@@H]3O[C@@H](C[C@H]3O)\C=C\CNC(=O)c4cc(cc(O)c4O)c5ccc(F)cc5
Canonical SMILES OpenEye OEToolkits 1.7.2 Cc1c2c(ncn1)n(cn2)[C@H]3[C@@H](C[C@H](O3)/C=C/CNC(=O)c4cc(cc(c4O)O)c5ccc(cc5)F)O

IUPAC InChI

InChI=1S/C26H24FN5O5/c1-14-22-24(30-12-29-14)32(13-31-22)26-21(34)11-18(37-26)3-2-8-28-25(36)19-9-16(10-20(33)23(19)35)15-4-6-17(27)7-5-15/h2-7,9-10,12-13,18,21,26,33-35H,8,11H2,1H3,(H,28,36)/b3-2+/t18-,21-,26-/m1/s1

IUPAC InChI key

NFOSSDOJFGCEOO-DEAZYUCPSA-N
LU1

wwPDB Information

Atom count

61 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-04-21

Last modified at

2012-01-27

Status

Released

Obsoleted

Not Assigned