Chemical Components in the PDB

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LFG : Summary

Code

LFG

One-letter code

X

Molecule name

N-cycloheptyl-5-cyclopropyl-1,3,4-oxadiazol-2-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 N-cycloheptyl-5-cyclopropyl-1,3,4-oxadiazol-2-amine
OpenEye OEToolkits 2.0.6 ~{N}-cycloheptyl-5-cyclopropyl-1,3,4-oxadiazol-2-amine

Formula

C12 H19 N3 O

Formal charge

0

Molecular weight

221.299 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n2nc(NC1CCCCCC1)oc2C3CC3
SMILES CACTVS 3.385 C1CCCC(CC1)Nc2oc(nn2)C3CC3
SMILES OpenEye OEToolkits 2.0.6 C1CCCC(CC1)Nc2nnc(o2)C3CC3
Canonical SMILES CACTVS 3.385 C1CCCC(CC1)Nc2oc(nn2)C3CC3
Canonical SMILES OpenEye OEToolkits 2.0.6 C1CCCC(CC1)Nc2nnc(o2)C3CC3

IUPAC InChI

InChI=1S/C12H19N3O/c1-2-4-6-10(5-3-1)13-12-15-14-11(16-12)9-7-8-9/h9-10H,1-8H2,(H,13,15)

IUPAC InChI key

JVKMRHJNTQEBIV-UHFFFAOYSA-N
LFG

wwPDB Information

Atom count

35 (16 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



LFG : Atoms of Molecule

Total Number of Atoms: 35
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 2.166 -0.868 -0.368
2 N3 N N2 N N N 0 -0.517 1.136 0.491
3 C4 C C1 N Y N 0 2.819 0.12 0.168
4 C5 C C2 N Y N 0 0.706 0.534 0.256
5 C6 C C3 N N N 0 -1.753 0.465 0.082
6 C7 C C4 N N N 0 -2.862 1.514 -0.14
7 C8 C C5 N N N 0 -3.949 1.007 -0.965
8 C10 C C6 N N N 0 -3.84 -1.431 -0.563
9 C1 C C7 N N N 0 5.148 -1.008 -0.042
10 C11 C C8 N N N 0 -2.883 -1.74 0.604
11 C12 C C9 N N N 0 -2.199 -0.479 1.165
12 C2 C C10 N N N 0 5.148 0.202 -0.978
13 C3 C C11 N N N 0 4.316 0.227 0.307
14 C9 C C12 N N N 0 -4.665 -0.197 -0.319
15 N2 N N3 N Y N 0 0.903 -0.627 -0.318
16 O1 O O1 N Y N 0 1.914 1.032 0.576
17 H1 H H1 N N N 0 -0.556 2.002 0.926
18 H2 H H2 N N N 0 -1.582 -0.087 -0.842
19 H3 H H3 N N N 0 -3.264 1.813 0.827
20 H4 H H4 N N N 0 -2.429 2.388 -0.626
21 H5 H H5 N N N 0 -4.674 1.805 -1.125
22 H6 H H6 N N N 0 -3.546 0.7 -1.931
23 H7 H H7 N N N 0 -3.255 -1.291 -1.472
24 H8 H H8 N N N 0 -4.509 -2.281 -0.702
25 H9 H H9 N N N 0 4.613 -1.899 -0.371
26 H10 H H10 N N N 0 6.048 -1.191 0.545
27 H11 H H11 N N N 0 -3.446 -2.22 1.404
28 H12 H H12 N N N 0 -2.114 -2.429 0.254
29 H13 H H13 N N N 0 -1.329 -0.78 1.75
30 H14 H H14 N N N 0 -2.899 0.04 1.82
31 H15 H H15 N N N 0 6.048 0.816 -1.006
32 H16 H H16 N N N 0 4.613 0.108 -1.923
33 H17 H H17 N N N 0 4.668 0.858 1.123
34 H18 H H18 N N N 0 -4.766 -0.03 0.753
35 H19 H H19 N N N 0 -5.651 -0.32 -0.767



LFG : Chemical Bonds

Total Number of Bonds: 37
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N1 N2 N N sing 1.29 N Y
2 N1 C4 N C doub 1.3 N Y
3 N2 C5 N C doub 1.31 N Y
4 C2 C3 C C sing 1.53 N N
5 C2 C1 C C sing 1.53 N N
6 C4 C3 C C sing 1.51 N N
7 C4 O1 C O sing 1.35 N Y
8 C3 C1 C C sing 1.53 N N
9 C5 O1 C O sing 1.35 N Y
10 C5 N3 C N sing 1.38 N N
11 N3 C6 N C sing 1.46 N N
12 C12 C6 C C sing 1.5 N N
13 C12 C11 C C sing 1.54 N N
14 C6 C7 C C sing 1.54 N N
15 C11 C10 C C sing 1.54 N N
16 C7 C8 C C sing 1.46 N N
17 C10 C9 C C sing 1.5 N N
18 C8 C9 C C sing 1.54 N N
19 N3 H1 N H sing 0.97 N N
20 C6 H2 C H sing 1.09 N N
21 C7 H3 C H sing 1.09 N N
22 C7 H4 C H sing 1.09 N N
23 C8 H5 C H sing 1.09 N N
24 C8 H6 C H sing 1.09 N N
25 C10 H7 C H sing 1.09 N N
26 C10 H8 C H sing 1.09 N N
27 C1 H9 C H sing 1.09 N N
28 C1 H10 C H sing 1.09 N N
29 C11 H11 C H sing 1.09 N N
30 C11 H12 C H sing 1.09 N N
31 C12 H13 C H sing 1.09 N N
32 C12 H14 C H sing 1.09 N N
33 C2 H15 C H sing 1.09 N N
34 C2 H16 C H sing 1.09 N N
35 C3 H17 C H sing 1.09 N N
36 C9 H18 C H sing 1.09 N N
37 C9 H19 C H sing 1.09 N N



LFG : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
LFG 5qoz Open in New Window Bound ligand 1 1
LFG 5qp8 Open in New Window Bound ligand 1 1