Chemical Components in the PDB

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T6B : Summary

Code

T6B

One-letter code

X

Molecule name

[5-(1-methylpyrrolo[2,3-b]pyridin-4-yl)furan-2-yl]-morpholin-4-yl-methanone

Synonyms

1-methyl-4-[5-(morpholin-4-ylcarbonyl)-2-furyl]-1H-pyrrolo[2,3-b]pyridine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 [5-(1-methylpyrrolo[2,3-b]pyridin-4-yl)furan-2-yl]-morpholin-4-yl-methanone

Formula

C17 H17 N3 O3

Formal charge

0

Molecular weight

311.335 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cn1ccc2c(ccnc12)c3oc(cc3)C(=O)N4CCOCC4
SMILES OpenEye OEToolkits 2.0.7 Cn1ccc2c1nccc2c3ccc(o3)C(=O)N4CCOCC4
Canonical SMILES CACTVS 3.385 Cn1ccc2c(ccnc12)c3oc(cc3)C(=O)N4CCOCC4
Canonical SMILES OpenEye OEToolkits 2.0.7 Cn1ccc2c1nccc2c3ccc(o3)C(=O)N4CCOCC4

IUPAC InChI

InChI=1S/C17H17N3O3/c1-19-7-5-13-12(4-6-18-16(13)19)14-2-3-15(23-14)17(21)20-8-10-22-11-9-20/h2-7H,8-11H2,1H3

IUPAC InChI key

GADYVYMUQFVEQZ-UHFFFAOYSA-N
T6B

wwPDB Information

Atom count

40 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-12-21

Last modified at

2023-03-03

Status

Released

Obsoleted

Not Assigned