Chemical Components in the PDB

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9PF : Summary

Code

9PF

One-letter code

X

Molecule name

1-deoxy-1-{5-[(1S)-2-fluoro-1-hydroxyethyl]-7,8-dimethyl-2,4-dioxo-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl}-5-O-phosphono-D-ribitol

Systematic names

ProgramVersionName
ACDLabs 12.01 1-deoxy-1-{5-[(1S)-2-fluoro-1-hydroxyethyl]-7,8-dimethyl-2,4-dioxo-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl}-5-O-phosphono-D-ribitol
OpenEye OEToolkits 2.0.6 [(2~{R},3~{S},4~{S})-5-[5-[(1~{S})-2-fluoranyl-1-oxidanyl-ethyl]-7,8-dimethyl-2,4-bis(oxidanylidene)-1~{H}-benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] dihydrogen phosphate

Formula

C19 H26 F N4 O10 P

Formal charge

0

Molecular weight

520.403 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Cc1cc2c(cc1C)N(C(O)CF)C3=C(N2CC(C(O)C(COP(O)(O)=O)O)O)NC(NC3=O)=O
SMILES CACTVS 3.385 Cc1cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)C3=C(N([CH](O)CF)c2cc1C)C(=O)NC(=O)N3
SMILES OpenEye OEToolkits 2.0.6 Cc1cc2c(cc1C)N(C3=C(N2CC(C(C(COP(=O)(O)O)O)O)O)NC(=O)NC3=O)C(CF)O
Canonical SMILES CACTVS 3.385 Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)C3=C(N([C@@H](O)CF)c2cc1C)C(=O)NC(=O)N3
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1cc2c(cc1C)N(C3=C(N2C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)NC(=O)NC3=O)[C@H](CF)O

IUPAC InChI

InChI=1S/C19H26FN4O10P/c1-8-3-10-11(4-9(8)2)24(14(27)5-20)15-17(21-19(30)22-18(15)29)23(10)6-12(25)16(28)13(26)7-34-35(31,32)33/h3-4,12-14,16,25-28H,5-7H2,1-2H3,(H2,31,32,33)(H2,21,22,29,30)/t12-,13+,14-,16-/m0/s1

IUPAC InChI key

OZHHWIFDZLGTFX-FQLMCAECSA-N
9PF

wwPDB Information

Atom count

61 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-06-20

Last modified at

2019-06-14

Status

Released

Obsoleted

Not Assigned