Chemical Components in the PDB

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F42 : Summary

Code

F42

One-letter code

X

Molecule name

COENZYME F420

Systematic names

ProgramVersionName
ACDLabs 10.04 (3S,8S,11S,13R,16R,17S,18S)-13,16,17,18-tetrahydroxy-19-(8-hydroxy-2,4-dioxo-3,4-dihydropyrimido[4,5-b]quinolin-10(2H)-yl)-11-methyl-5,10-dioxo-12,14-dioxa-4,9-diaza-13-phosphanonadecane-1,3,8-tricarboxylic acid 13-oxide (non-preferred name)
OpenEye OEToolkits 1.5.0 (2S)-2-[[(4S)-5-hydroxy-4-[[(2S)-2-[hydroxy-[(2R,3S,4S)-2,3,4-trihydroxy-5-(8-hydroxy-2,4-dioxo-pyrimido[4,5-b]quinolin-10-yl)pentoxy]phosphoryl]oxypropanoyl]amino]-5-oxo-pentanoyl]amino]pentanedioic acid

Formula

C29 H36 N5 O18 P

Formal charge

0

Molecular weight

773.593 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(NC(=O)CCC(C(=O)O)NC(=O)C(OP(=O)(O)OCC(O)C(O)C(O)CN3c1c(ccc(O)c1)C=C2C3=NC(=O)NC2=O)C)CCC(=O)O
SMILES CACTVS 3.385 C[CH](O[P](O)(=O)OC[CH](O)[CH](O)[CH](O)CN1c2cc(O)ccc2C=C3C(=O)NC(=O)N=C13)C(=O)N[CH](CCC(=O)N[CH](CCC(O)=O)C(O)=O)C(O)=O
SMILES OpenEye OEToolkits 1.7.5 CC(C(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)OP(=O)(O)OCC(C(C(CN1c2cc(ccc2C=C3C1=NC(=O)NC3=O)O)O)O)O
Canonical SMILES CACTVS 3.385 C[C@H](O[P](O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1c2cc(O)ccc2C=C3C(=O)NC(=O)N=C13)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.5 C[C@@H](C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)O[P@](=O)(O)OC[C@H]([C@H]([C@H](CN1c2cc(ccc2C=C3C1=NC(=O)NC3=O)O)O)O)O

IUPAC InChI

InChI=1S/C29H36N5O18P/c1-12(25(42)31-17(28(46)47)4-6-21(38)30-16(27(44)45)5-7-22(39)40)52-53(49,50)51-11-20(37)23(41)19(36)10-34-18-9-14(35)3-2-13(18)8-15-24(34)32-29(48)33-26(15)43/h2-3,8-9,12,16-17,19-20,23,35-37,41H,4-7,10-11H2,1H3,(H,30,38)(H,31,42)(H,39,40)(H,44,45)(H,46,47)(H,49,50)(H,33,43,48)/t12-,16-,17-,19-,20+,23-/m0/s1

IUPAC InChI key

GEHSZWRGPHDXJO-NALJQGANSA-N
F42

wwPDB Information

Atom count

89 (53 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-06-20

Last modified at

2012-01-05

Status

Released

Obsoleted

Not Assigned