Chemical Components in the PDB

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NQF : Summary

Code

NQF

One-letter code

X

Molecule name

(2E)-3-[(7R)-7-amino-8-oxo-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-3-yl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (2E)-3-[(7R)-7-amino-8-oxo-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-3-yl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide
OpenEye OEToolkits 2.0.7 (~{E})-3-[(7~{R})-7-azanyl-8-oxidanylidene-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl]-~{N}-methyl-~{N}-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide

Formula

C23 H24 N4 O3

Formal charge

0

Molecular weight

404.462 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 NC1CCc2cc(cnc2NC1=O)/C=C/C(=O)N(C)Cc1oc2ccccc2c1C
SMILES CACTVS 3.385 CN(Cc1oc2ccccc2c1C)C(=O)C=Cc3cnc4NC(=O)[CH](N)CCc4c3
SMILES OpenEye OEToolkits 2.0.7 Cc1c2ccccc2oc1CN(C)C(=O)C=Cc3cc4c(nc3)NC(=O)C(CC4)N
Canonical SMILES CACTVS 3.385 CN(Cc1oc2ccccc2c1C)C(=O)\C=C\c3cnc4NC(=O)[C@H](N)CCc4c3
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c2ccccc2oc1CN(C)C(=O)/C=C/c3cc4c(nc3)NC(=O)[C@@H](CC4)N

IUPAC InChI

InChI=1S/C23H24N4O3/c1-14-17-5-3-4-6-19(17)30-20(14)13-27(2)21(28)10-7-15-11-16-8-9-18(24)23(29)26-22(16)25-12-15/h3-7,10-12,18H,8-9,13,24H2,1-2H3,(H,25,26,29)/b10-7+/t18-/m1/s1

IUPAC InChI key

ZWQNEFFHBSGFHV-RUJXFNLJSA-N
NQF

wwPDB Information

Atom count

54 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-04-07

Last modified at

2023-02-10

Status

Released

Obsoleted

Not Assigned