Chemical Components in the PDB

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FAE : Summary

Code

FAE

One-letter code

X

Molecule name

FLAVIN-N7 PROTONATED-ADENINE DINUCLEOTIDE

Systematic names

ProgramVersionName
ACDLabs 12.01 6-amino-9-[(2R,3R,4S,5R)-5-({[(R)-{[(R)-{[(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-2,3,4-trihydroxypentyl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxytetrahydrofuran-2-yl]-9H-purin-7-ium (non-preferred name)
OpenEye OEToolkits 1.7.0 [[(2R,3S,4R,5R)-5-(6-azanylpurin-7-ium-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-benzo[g]pteridin-10-yl)-2,3,4-trihydroxy-pentyl] hydrogen phosphate

Formula

C27 H34 N9 O15 P2

Formal charge

1

Molecular weight

786.558 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C2C3=Nc1cc(c(cc1N(C3=NC(=O)N2)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5c[nH+]c4c(ncnc45)N)C(O)C6O)C)C
SMILES CACTVS 3.370 Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5c[nH+]c6c(N)ncnc56)c2cc1C
SMILES OpenEye OEToolkits 1.7.0 Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5c[nH+]c6c5ncnc6N)O)O)O)O)O
Canonical SMILES CACTVS 3.370 Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5c[nH+]c6c(N)ncnc56)c2cc1C
Canonical SMILES OpenEye OEToolkits 1.7.0 Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[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)n5c[nH+]c6c5ncnc6N)O)O)O)O)O

IUPAC InChI

InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/p+1/t14-,15+,16+,19-,20+,21+,26+/m0/s1

IUPAC InChI key

VWWQXMAJTJZDQX-UYBVJOGSSA-O
FAE

wwPDB Information

Atom count

87 (53 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2002-10-16

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned