Chemical Components in the PDB

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9TD : Summary

Code

9TD

One-letter code

X

Molecule name

1-carboxy-1-{[(E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]azaniumyl}-2-[(3R)-2-oxo-2,3-dihydro-1H-indol-3-yl]ethan-1-ide

Systematic names

ProgramVersionName
ACDLabs 12.01 1-carboxy-1-{[(E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]azaniumyl}-2-[(3R)-2-oxo-2,3-dihydro-1H-indol-3-yl]ethan-1-ide
OpenEye OEToolkits 2.0.6 (~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylidene-[1-oxidanyl-1-oxidanylidene-3-[(3~{R})-2-oxidanylidene-1,3-dihydroindol-3-yl]propan-2-yl]azanium

Formula

C19 H20 N3 O8 P

Formal charge

0

Molecular weight

449.351 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(c1cnc(c(c1\C=[NH+]\[C-](C(O)=O)CC2c3c(NC2=O)cccc3)O)C)OP(O)(=O)O
SMILES CACTVS 3.385 Cc1ncc(CO[P](O)(O)=O)c(C=[NH+][C-](C[CH]2C(=O)Nc3ccccc23)C(O)=O)c1O
SMILES OpenEye OEToolkits 2.0.6 Cc1c(c(c(cn1)COP(=O)(O)O)C=[NH+][C-](CC2c3ccccc3NC2=O)C(=O)O)O
Canonical SMILES CACTVS 3.385 Cc1ncc(CO[P](O)(O)=O)c(C=[NH+][C-](C[C@H]2C(=O)Nc3ccccc23)C(O)=O)c1O
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1c(c(c(cn1)COP(=O)(O)O)/C=[NH+]/[C-](C[C@@H]2c3ccccc3NC2=O)C(=O)O)O

IUPAC InChI

InChI=1S/C19H20N3O8P/c1-10-17(23)14(11(7-20-10)9-30-31(27,28)29)8-21-16(19(25)26)6-13-12-4-2-3-5-15(12)22-18(13)24/h2-5,7-8,13,21,23H,6,9H2,1H3,(H,22,24)(H,25,26)(H2,27,28,29)/t13-/m1/s1

IUPAC InChI key

QWYZKAZTPCEUQJ-CYBMUJFWSA-N
9TD

wwPDB Information

Atom count

51 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-06-07

Last modified at

2018-06-01

Status

Released

Obsoleted

Not Assigned