Chemical Components in the PDB

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FAA : Summary

Code

FAA

One-letter code

X

Molecule name

N5-(4-HYDROXYBENZYL)FLAVIN-ADENINE DINUCLEOTIDE

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.5.0 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3S,4S)-2,3,4-trihydroxy-5-[5-[(4-hydroxyphenyl)methyl]-7,8-dimethyl-2,4-dioxo-benzo[g]pteridin-5-ium-10-yl]pentyl] phosphate

Formula

C34 H39 N9 O16 P2

Formal charge

0

Molecular weight

891.672 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1cc2N(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=NC(=O)NC(=O)C6=[N+](Cc7ccc(O)cc7)c2cc1C
SMILES OpenEye OEToolkits 1.7.5 Cc1cc2c(cc1C)[N+](=C3C(=O)NC(=O)N=C3N2CC(C(C(COP(=O)([O-])OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O)Cc7ccc(cc7)O
Canonical SMILES CACTVS 3.385 Cc1cc2N(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=NC(=O)NC(=O)C6=[N+](Cc7ccc(O)cc7)c2cc1C
Canonical SMILES OpenEye OEToolkits 1.7.5 Cc1cc2c(cc1C)[N+](=C3C(=O)NC(=O)N=C3N2C[C@@H]([C@@H]([C@@H](COP(=O)([O-])O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O)Cc7ccc(cc7)O

IUPAC InChI

InChI=1S/C34H39N9O16P2/c1-15-7-19-20(8-16(15)2)42(31-25(32(50)40-34(51)39-31)41(19)9-17-3-5-18(44)6-4-17)10-21(45)26(47)22(46)11-56-60(52,53)59-61(54,55)57-12-23-27(48)28(49)33(58-23)43-14-38-24-29(35)36-13-37-30(24)43/h3-8,13-14,21-23,26-28,33,45-49H,9-12H2,1-2H3,(H5-,35,36,37,40,44,50,51,52,53,54,55)/t21-,22+,23+,26-,27+,28+,33+/m0/s1

IUPAC InChI key

MEBQXAOFZPAVFQ-RAWNUJITSA-N
FAA

wwPDB Information

Atom count

100 (61 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2012-01-05

Status

Released

Obsoleted

Not Assigned