Chemical Components in the PDB

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L7V : Summary

Code

L7V

One-letter code

X

Molecule name

1-[(2S)-2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-2-(pyridin-3-yl)ethan-1-one

Systematic names

ProgramVersionName
ACDLabs 12.01 1-[(2S)-2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-2-(pyridin-3-yl)ethan-1-one
OpenEye OEToolkits 2.0.7 1-[(2~{S})-2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-2-pyridin-3-yl-ethanone

Formula

C16 H18 N4 O2

Formal charge

0

Molecular weight

298.34 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Cc1cccnc1)N1CCCC1c1nc(on1)C1CC1
SMILES CACTVS 3.385 O=C(Cc1cccnc1)N2CCC[CH]2c3noc(n3)C4CC4
SMILES OpenEye OEToolkits 2.0.7 c1cc(cnc1)CC(=O)N2CCCC2c3nc(on3)C4CC4
Canonical SMILES CACTVS 3.385 O=C(Cc1cccnc1)N2CCC[C@H]2c3noc(n3)C4CC4
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(cnc1)CC(=O)N2CCC[C@H]2c3nc(on3)C4CC4

IUPAC InChI

InChI=1S/C16H18N4O2/c21-14(9-11-3-1-7-17-10-11)20-8-2-4-13(20)15-18-16(22-19-15)12-5-6-12/h1,3,7,10,12-13H,2,4-6,8-9H2/t13-/m0/s1

IUPAC InChI key

SHUFUJKRBBPZHJ-ZDUSSCGKSA-N
L7V

wwPDB Information

Atom count

40 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-08-15

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned



L7V : Atoms of Molecule

Total Number of Atoms: 40
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N1 N N1 N N N 0 0.245 1.908 0.04
2 N3 N N2 N Y N 0 -2.637 -0.034 1.032
3 C4 C C1 N Y N 0 4.93 -1.354 1.01
4 C5 C C2 N Y N 0 4.781 -2.438 0.166
5 C6 C C3 N Y N 0 3.201 -1.326 -1.09
6 C7 C C4 N N N 0 0.396 3.128 -0.773
7 C8 C C5 N N N 0 -0.555 4.161 -0.118
8 C10 C C6 S N N 0 -1.067 1.942 0.702
9 C13 C C7 N N N 0 -4.113 -2.032 0.612
10 C15 C C8 N N N 0 -3.668 -3.457 0.278
11 N N N3 N Y N 0 3.934 -2.395 -0.845
12 N2 N N4 N Y N 0 -2.041 0.358 -0.977
13 C11 C C9 N Y N 0 -1.901 0.772 0.247
14 C1 C C10 N N N 0 2.467 1.018 -0.585
15 O1 O O1 N Y N 0 -2.777 -0.605 -1.013
16 C2 C C11 N Y N 0 3.3 -0.203 -0.291
17 C9 C C12 N N N 0 -1.751 3.264 0.296
18 C12 C C13 N Y N 0 -3.19 -0.906 0.223
19 C14 C C14 N N N 0 -4.8 -2.804 -0.517
20 C C C15 N N N 0 1.157 0.922 0.154
21 O O O2 N N N 0 0.923 -0.043 0.85
22 C3 C C16 N Y N 0 4.176 -0.213 0.784
23 H1 H H1 N N N 0 5.622 -1.397 1.839
24 H2 H H2 N N N 0 5.365 -3.331 0.335
25 H3 H H3 N N N 0 2.522 -1.326 -1.929
26 H4 H H4 N N N 0 1.426 3.484 -0.736
27 H5 H H5 N N N 0 0.097 2.937 -1.803
28 H6 H H6 N N N 0 -0.091 4.621 0.754
29 H7 H H7 N N N 0 -0.865 4.918 -0.839
30 H8 H H8 N N N 0 -0.938 1.908 1.784
31 H9 H H9 N N N 0 -4.674 -1.883 1.534
32 H10 H H10 N N N 0 -2.708 -3.581 -0.223
33 H11 H H11 N N N 0 -3.936 -4.246 0.981
34 H12 H H12 N N N 0 3.003 1.911 -0.26
35 H13 H H13 N N N 0 2.277 1.079 -1.656
36 H14 H H14 N N N 0 -2.283 3.699 1.142
37 H15 H H15 N N N 0 -2.425 3.107 -0.546
38 H16 H H16 N N N 0 -5.814 -3.162 -0.337
39 H17 H H17 N N N 0 -4.584 -2.497 -1.54
40 H18 H H18 N N N 0 4.268 0.648 1.43



L7V : Chemical Bonds

Total Number of Bonds: 43
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N C5 N C doub 1.32 N Y
2 N C6 N C sing 1.32 N Y
3 C5 C4 C C sing 1.38 N Y
4 C6 C2 C C doub 1.38 N Y
5 C4 C3 C C doub 1.39 N Y
6 C2 C3 C C sing 1.39 N Y
7 C2 C1 C C sing 1.51 N N
8 C1 C C C sing 1.51 N N
9 O C O C doub 1.21 N N
10 C N1 C N sing 1.35 N N
11 C14 C13 C C sing 1.53 N N
12 C14 C15 C C sing 1.53 N N
13 C13 C12 C C sing 1.51 N N
14 C13 C15 C C sing 1.53 N N
15 C12 N3 C N doub 1.31 N Y
16 C12 O1 C O sing 1.34 N Y
17 N1 C10 N C sing 1.47 N N
18 N1 C7 N C sing 1.47 N N
19 N3 C11 N C sing 1.34 N Y
20 O1 N2 O N sing 1.21 N Y
21 C11 N2 C N doub 1.3 N Y
22 C11 C10 C C sing 1.51 N N
23 C10 C9 C C sing 1.54 N N
24 C7 C8 C C sing 1.55 N N
25 C8 C9 C C sing 1.55 N N
26 C4 H1 C H sing 1.08 N N
27 C5 H2 C H sing 1.08 N N
28 C6 H3 C H sing 1.08 N N
29 C7 H4 C H sing 1.09 N N
30 C7 H5 C H sing 1.09 N N
31 C8 H6 C H sing 1.09 N N
32 C8 H7 C H sing 1.09 N N
33 C10 H8 C H sing 1.09 N N
34 C13 H9 C H sing 1.09 N N
35 C15 H10 C H sing 1.09 N N
36 C15 H11 C H sing 1.09 N N
37 C1 H12 C H sing 1.09 N N
38 C1 H13 C H sing 1.09 N N
39 C9 H14 C H sing 1.09 N N
40 C9 H15 C H sing 1.09 N N
41 C14 H16 C H sing 1.09 N N
42 C14 H17 C H sing 1.09 N N
43 C3 H18 C H sing 1.08 N N



L7V : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
L7V 7gc3 Open in New Window Bound ligand 1 1