Chemical Components in the PDB

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LH7 : Summary

Code

LH7

One-letter code

X

Molecule name

1-[(3S)-1,1-dioxo-1lambda~6~-thiolan-3-yl]-N-[(4-fluorophenyl)methyl]-5-methyl-1H-pyrazole-4-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 1-[(3S)-1,1-dioxo-1lambda~6~-thiolan-3-yl]-N-[(4-fluorophenyl)methyl]-5-methyl-1H-pyrazole-4-carboxamide
OpenEye OEToolkits 2.0.6 1-[(3~{S})-1,1-bis(oxidanylidene)thiolan-3-yl]-~{N}-[(4-fluorophenyl)methyl]-5-methyl-pyrazole-4-carboxamide

Formula

C16 H18 F N3 O3 S

Formal charge

0

Molecular weight

351.396 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n2n(C1CCS(C1)(=O)=O)c(C)c(c2)C(NCc3ccc(cc3)F)=O
SMILES CACTVS 3.385 Cc1n(ncc1C(=O)NCc2ccc(F)cc2)[CH]3CC[S](=O)(=O)C3
SMILES OpenEye OEToolkits 2.0.6 Cc1c(cnn1C2CCS(=O)(=O)C2)C(=O)NCc3ccc(cc3)F
Canonical SMILES CACTVS 3.385 Cc1n(ncc1C(=O)NCc2ccc(F)cc2)[C@H]3CC[S](=O)(=O)C3
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1c(cnn1[C@H]2CCS(=O)(=O)C2)C(=O)NCc3ccc(cc3)F

IUPAC InChI

InChI=1S/C16H18FN3O3S/c1-11-15(9-19-20(11)14-6-7-24(22,23)10-14)16(21)18-8-12-2-4-13(17)5-3-12/h2-5,9,14H,6-8,10H2,1H3,(H,18,21)/t14-/m0/s1

IUPAC InChI key

CCMSFWYJLMKKKU-AWEZNQCLSA-N
LH7

wwPDB Information

Atom count

42 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-02-22

Last modified at

2019-05-03

Status

Released

Obsoleted

Not Assigned



LH7 : Atoms of Molecule

Total Number of Atoms: 42
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N1 N N1 N Y N 0 -1.382 1.021 0.284
2 N3 N N2 N N N 0 2.464 -0.753 -0.039
3 C4 C C1 N Y N 0 -0.11 0.743 0.208
4 C5 C C2 S N N 0 -3.573 -0.282 0.236
5 C6 C C3 N N N 0 -4.105 0.284 1.564
6 C7 C C4 N N N 0 -5.631 0.468 1.447
7 C8 C C5 N N N 0 -4.206 0.569 -0.895
8 C10 C C6 N N N 0 3.719 -1.499 -0.161
9 C13 C C7 N Y N 0 6.523 0.658 1.157
10 C15 C C8 N Y N 0 6.437 0.893 -1.228
11 C1 C C9 N N N 0 -1.607 -2.647 -0.076
12 C11 C C10 N Y N 0 4.881 -0.54 -0.108
13 C12 C C11 N Y N 0 5.458 -0.221 1.107
14 C14 C C12 N Y N 0 7.012 1.219 -0.011
15 C16 C C13 N Y N 0 5.376 0.01 -1.276
16 C2 C C14 N Y N 0 -1.25 -1.188 0.057
17 C3 C C15 N Y N 0 0.023 -0.656 0.062
18 C9 C C16 N N N 0 1.286 -1.407 -0.061
19 F1 F F1 N N N 0 8.05 2.082 0.037
20 N2 N N3 N Y N 0 -2.113 -0.168 0.192
21 O1 O O1 N N N 0 -6.363 2.093 -0.531
22 O2 O O2 N N N 0 -6.72 -0.32 -0.851
23 O3 O O3 N N N 0 1.265 -2.617 -0.182
24 S1 S S1 N N N 0 -5.941 0.75 -0.334
25 H1 H H1 N N N 0 2.481 0.212 0.058
26 H5 H H5 N N N 0 -3.637 1.248 1.766
27 H2 H H2 N N N 0 0.7 1.457 0.249
28 H3 H H3 N N N 0 -3.869 -1.325 0.13
29 H4 H H4 N N N 0 -3.881 -0.409 2.375
30 H6 H H6 N N N 0 -6.148 -0.431 1.783
31 H7 H H7 N N N 0 -5.955 1.33 2.03
32 H8 H H8 N N N 0 -3.719 1.541 -0.967
33 H9 H H9 N N N 0 -4.157 0.042 -1.848
34 H10 H H10 N N N 0 3.799 -2.212 0.659
35 H11 H H11 N N N 0 3.733 -2.034 -1.111
36 H12 H H12 N N N 0 6.971 0.91 2.106
37 H16 H H16 N N N 0 -0.848 -3.154 -0.672
38 H13 H H13 N N N 0 6.818 1.331 -2.139
39 H14 H H14 N N N 0 -1.655 -3.101 0.914
40 H15 H H15 N N N 0 -2.576 -2.74 -0.566
41 H17 H H17 N N N 0 5.076 -0.659 2.017
42 H18 H H18 N N N 0 4.93 -0.247 -2.225



LH7 : Chemical Bonds

Total Number of Bonds: 44
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O1 S1 O S doub 1.42 N N
2 S1 O2 S O doub 1.42 N N
3 S1 C7 S C sing 1.83 N N
4 S1 C8 S C sing 1.83 N N
5 C7 C6 C C sing 1.54 N N
6 C8 C5 C C sing 1.55 N N
7 C6 C5 C C sing 1.54 N N
8 C5 N2 C N sing 1.47 N N
9 N1 N2 N N sing 1.4 N Y
10 N1 C4 N C doub 1.3 N Y
11 N2 C2 N C sing 1.34 N Y
12 C4 C3 C C sing 1.41 N Y
13 C2 C1 C C sing 1.51 N N
14 C2 C3 C C doub 1.38 N Y
15 C3 C9 C C sing 1.47 N N
16 N3 C9 N C sing 1.35 N N
17 N3 C10 N C sing 1.47 N N
18 C9 O3 C O doub 1.22 N N
19 C10 C11 C C sing 1.51 N N
20 C11 C12 C C doub 1.38 N Y
21 C11 C16 C C sing 1.38 N Y
22 C12 C13 C C sing 1.38 N Y
23 C16 C15 C C doub 1.38 N Y
24 C13 C14 C C doub 1.38 N Y
25 C15 C14 C C sing 1.38 N Y
26 C14 F1 C F sing 1.35 N N
27 N3 H1 N H sing 0.97 N N
28 C4 H2 C H sing 1.08 N N
29 C5 H3 C H sing 1.09 N N
30 C6 H4 C H sing 1.09 N N
31 C6 H5 C H sing 1.09 N N
32 C7 H6 C H sing 1.09 N N
33 C7 H7 C H sing 1.09 N N
34 C8 H8 C H sing 1.09 N N
35 C8 H9 C H sing 1.09 N N
36 C10 H10 C H sing 1.09 N N
37 C10 H11 C H sing 1.09 N N
38 C13 H12 C H sing 1.08 N N
39 C15 H13 C H sing 1.08 N N
40 C1 H14 C H sing 1.09 N N
41 C1 H15 C H sing 1.09 N N
42 C1 H16 C H sing 1.09 N N
43 C12 H17 C H sing 1.08 N N
44 C16 H18 C H sing 1.08 N N



LH7 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
LH7 5qp4 Open in New Window Bound ligand 1 1