Chemical Components in the PDB

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UZQ : Summary

Code

UZQ

One-letter code

X

Molecule name

(2S)-N-butyl-1-(2-fluorophenyl)carbonyl-2-methyl-4-oxidanylidene-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{S})-~{N}-butyl-1-(2-fluorophenyl)carbonyl-2-methyl-4-oxidanylidene-3,5-dihydro-2~{H}-1,5-benzodiazepine-7-carboxamide

Formula

C22 H24 F N3 O3

Formal charge

0

Molecular weight

397.443 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCCCNC(=O)c1ccc2N([CH](C)CC(=O)Nc2c1)C(=O)c3ccccc3F
SMILES OpenEye OEToolkits 2.0.7 CCCCNC(=O)c1ccc2c(c1)NC(=O)CC(N2C(=O)c3ccccc3F)C
Canonical SMILES CACTVS 3.385 CCCCNC(=O)c1ccc2N([C@@H](C)CC(=O)Nc2c1)C(=O)c3ccccc3F
Canonical SMILES OpenEye OEToolkits 2.0.7 CCCCNC(=O)c1ccc2c(c1)NC(=O)C[C@@H](N2C(=O)c3ccccc3F)C

IUPAC InChI

InChI=1S/C22H24FN3O3/c1-3-4-11-24-21(28)15-9-10-19-18(13-15)25-20(27)12-14(2)26(19)22(29)16-7-5-6-8-17(16)23/h5-10,13-14H,3-4,11-12H2,1-2H3,(H,24,28)(H,25,27)/t14-/m0/s1

IUPAC InChI key

RZHHEEJRHNWMHI-AWEZNQCLSA-N
UZQ

wwPDB Information

Atom count

53 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-03-30

Last modified at

2021-07-02

Status

Released

Obsoleted

Not Assigned