Chemical Components in the PDB

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X9D : Summary

Code

X9D

One-letter code

X

Molecule name

4-[(E)-({1-carboxy-2-[(3R)-3-hydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl]ethan-1-id-1-yl}iminio)methyl]-2-methyl-5-[(phosphonooxy)methyl]pyridin-1-ium-3-olate

Systematic names

ProgramVersionName
ACDLabs 12.01 4-[(E)-({1-carboxy-2-[(3R)-3-hydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl]ethan-1-id-1-yl}iminio)methyl]-2-methyl-5-[(phosphonooxy)methyl]pyridin-1-ium-3-olate
OpenEye OEToolkits 2.0.7 2-methyl-4-[(~{E})-[(2~{S})-1-oxidanyl-1-oxidanylidene-3-[(3~{R})-3-oxidanyl-2-oxidanylidene-1~{H}-indol-3-yl]propan-2-yl]azaniumylidenemethyl]-5-(phosphonooxymethyl)pyridin-1-ium-3-olate

Formula

C19 H20 N3 O9 P

Formal charge

0

Molecular weight

465.351 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(c1c[nH+]c(c(c1[C@H]=[NH+][C-](CC3(O)c2ccccc2NC3=O)C(O)=O)[O-])C)OP(O)(=O)O
SMILES CACTVS 3.385 Cc1[nH+]cc(CO[P](O)(O)=O)c(C=[NH+][C-](C[C]2(O)C(=O)Nc3ccccc23)C(O)=O)c1[O-]
SMILES OpenEye OEToolkits 2.0.7 Cc1c(c(c(c[nH+]1)COP(=O)(O)O)C=[NH+][C-](CC2(c3ccccc3NC2=O)O)C(=O)O)[O-]
Canonical SMILES CACTVS 3.385 Cc1[nH+]cc(CO[P](O)(O)=O)c(C=[NH+][C-](C[C@]2(O)C(=O)Nc3ccccc23)C(O)=O)c1[O-]
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c(c(c(c[nH+]1)COP(=O)(O)O)/C=[NH+]/[C@@-](C[C@]2(c3ccccc3NC2=O)O)C(=O)O)[O-]

IUPAC InChI

InChI=1S/C19H20N3O9P/c1-10-16(23)12(11(7-20-10)9-31-32(28,29)30)8-21-15(17(24)25)6-19(27)13-4-2-3-5-14(13)22-18(19)26/h2-5,7-8,21,23,27H,6,9H2,1H3,(H,22,26)(H,24,25)(H2,28,29,30)/b21-8+/t19-/m1/s1

IUPAC InChI key

KVWUPOTUZSGNFK-JWWNMXMMSA-N
X9D

wwPDB Information

Atom count

52 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-12-07

Last modified at

2021-01-29

Status

Released

Obsoleted

Not Assigned