Chemical Components in the PDB

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X8Q : Summary

Code

X8Q

One-letter code

X

Molecule name

[3-[2-(dimethylamino)ethyl]-1~{H}-indol-4-yl] dihydrogen phosphate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 [3-[2-(dimethylamino)ethyl]-1~{H}-indol-4-yl] dihydrogen phosphate

Formula

C12 H17 N2 O4 P

Formal charge

0

Molecular weight

284.248 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN(C)CCc1c[nH]c2cccc(O[P](O)(O)=O)c12
SMILES OpenEye OEToolkits 2.0.7 CN(C)CCc1c[nH]c2c1c(ccc2)OP(=O)(O)O
Canonical SMILES CACTVS 3.385 CN(C)CCc1c[nH]c2cccc(O[P](O)(O)=O)c12
Canonical SMILES OpenEye OEToolkits 2.0.7 CN(C)CCc1c[nH]c2c1c(ccc2)OP(=O)(O)O

IUPAC InChI

InChI=1S/C12H17N2O4P/c1-14(2)7-6-9-8-13-10-4-3-5-11(12(9)10)18-19(15,16)17/h3-5,8,13H,6-7H2,1-2H3,(H2,15,16,17)

IUPAC InChI key

QVDSEJDULKLHCG-UHFFFAOYSA-N
X8Q

wwPDB Information

Atom count

36 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-10-25

Last modified at

2024-03-29

Status

Released

Obsoleted

Not Assigned