Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

9P9 : Summary

Code

9P9

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C22 H28 F N4 O13 P

Formal charge

0

Molecular weight

606.449 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OP(=O)(O)OCC(O)C(C(CN2c1cc(C)c(C)cc1N(C(=O)CC(C(O)=O)(O)CF)C3=C2NC(NC3=O)=O)O)O
SMILES CACTVS 3.385 Cc1cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)C3=C(N(C(=O)C[C](O)(CF)C(O)=O)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(=O)CC(CF)(C(=O)O)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(=O)C[C@@](O)(CF)C(O)=O)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(=O)C[C@@](CF)(C(=O)O)O

IUPAC InChI

InChI=1S/C22H28FN4O13P/c1-9-3-11-12(4-10(9)2)27(15(30)5-22(36,8-23)20(33)34)16-18(24-21(35)25-19(16)32)26(11)6-13(28)17(31)14(29)7-40-41(37,38)39/h3-4,13-14,17,28-29,31,36H,5-8H2,1-2H3,(H,33,34)(H2,37,38,39)(H2,24,25,32,35)/t13-,14+,17-,22+/m0/s1

IUPAC InChI key

OPWYTCBSKCFWKS-TYGMBGIGSA-N
9P9

wwPDB Information

Atom count

69 (41 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