Chemical Components in the PDB

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FNK : Summary

Code

FNK

One-letter code

X

Molecule name

[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-5-[7,8-dimethyl-5-(3-methylbutanoyl)-2,4-dioxo-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate

Systematic names

ProgramVersionName
ACDLabs 12.01 [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-5-[7,8-dimethyl-5-(3-methylbutanoyl)-2,4-dioxo-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name)
OpenEye OEToolkits 1.7.2 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3S,4S)-5-[7,8-dimethyl-5-(3-methylbutanoyl)-2,4-bis(oxidanylidene)-1H-benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] hydrogen phosphate

Formula

C32 H43 N9 O16 P2

Formal charge

0

Molecular weight

871.682 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(N2c1cc(c(cc1N(C3=C2C(=O)NC(=O)N3)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C)CC(C)C
SMILES CACTVS 3.370 CC(C)CC(=O)N1c2cc(C)c(C)cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)C6=C1C(=O)NC(=O)N6
SMILES OpenEye OEToolkits 1.7.2 Cc1cc2c(cc1C)N(C3=C(N2CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O)NC(=O)NC3=O)C(=O)CC(C)C
Canonical SMILES CACTVS 3.370 CC(C)CC(=O)N1c2cc(C)c(C)cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C6=C1C(=O)NC(=O)N6
Canonical SMILES OpenEye OEToolkits 1.7.2 Cc1cc2c(cc1C)N(C3=C(N2C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O)NC(=O)NC3=O)C(=O)CC(C)C

IUPAC InChI

InChI=1S/C32H43N9O16P2/c1-13(2)5-21(44)41-17-7-15(4)14(3)6-16(17)39(29-23(41)30(48)38-32(49)37-29)8-18(42)24(45)19(43)9-54-58(50,51)57-59(52,53)55-10-20-25(46)26(47)31(56-20)40-12-36-22-27(33)34-11-35-28(22)40/h6-7,11-13,18-20,24-26,31,42-43,45-47H,5,8-10H2,1-4H3,(H,50,51)(H,52,53)(H2,33,34,35)(H2,37,38,48,49)/t18-,19+,20+,24-,25+,26+,31+/m0/s1

IUPAC InChI key

CXENQOVRLDMZEP-KQGUAMSLSA-N
FNK

wwPDB Information

Atom count

102 (59 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-07-11

Last modified at

2011-07-27

Status

Released

Obsoleted

Not Assigned