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10lr

;N-Alkyl & N-Aryl Aminopyrazole Spirocarbamates: A Two-Pronged Lead Optimization Strategy to Identify Orally Bioavailable PlasmaKallikrein Inhibitors complex with Compound 4 ((3'R)-1'-(5-amino-1-benzyl-1H-pyrazole-4-carbonyl)-6-chloro-5-fluorospiro[[3,1]benzoxazine-4,3'-piperidin]-2(1H)-one) ;

Method: X-RAY DIFFRACTION Dmax: 56.6 Å Quality: REASONABLE

SAXS Profile

SAXS profile for 10lr

P(r) Distribution

P(r) distribution for 10lr
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1. Structure Basics

entry_id10lr
deposition_date2026-01-27
title;N-Alkyl & N-Aryl Aminopyrazole Spirocarbamates: A Two-Pronged Lead Optimization Strategy to Identify Orally Bioavailable PlasmaKallikrein Inhibitors complex with Compound 4 ((3'R)-1'-(5-amino-1-benzyl-1H-pyrazole-4-carbonyl)-6-chloro-5-fluorospiro[[3,1]benzoxazine-4,3'-piperidin]-2(1H)-one) ;
keywordsHYDROLASE-INHIBITOR complex; HYDROLASE/INHIBITOR
methodX-RAY DIFFRACTION
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Download Data

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2. SAXS Parameters (CRYSOL)

rg_guinier18.17 Å
rg_electron16.91 Å
i013393700.00
molecular_weight27307.0 kDa
excluded_volume34118 ų
envelope_volume38901 ų
shell_volume18622 ų
envelope_diameter59.3 Å
shell_rg23.65 Å
envelope_rg17.32 Å
shape_rg16.97 Å
total_rg17.78 Å
total_atoms3782
n_residues235
n_harmonics20
q_range— – 0.5000 Å−1
n_points101
shell_typedirectional
solvent_density0.3340 e/ų
contrast_shell0.0300 e/ų
crysol_version4.1.3
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3. P(r) Analysis (GNOM)

dmax56.6 Å
rg_real18.02 Å
rg_real_error0.31 Å
i0_real1.3390e+07
i0_real_error1.6620e+05
rg_reciprocal18.04 Å
i0_reciprocal13390000.0000
total_estimate0.6792
solution_quality REASONABLE a REASONABLE solution
n_peaks2
r_peak_primary22.9 Å
skewness0.127
kurtosis-0.421
angular_range— – 0.4400 Å−1
current_alpha0.0000
highest_alpha4301000.0000
n_real_points75
gnom_version4.1.3
quality_criteria AN1: 0.000; Oscil: 0.876; Stabil: 0.998; Sysdev: 0.408; Positv: 1.000; Valcen: 0.981; Smooth: 0.000
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4. Crystallography & Experiment

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5. Entities & Polymer Info (5)

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6. Citations (1)

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7. Files & Curves (10)